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NCID-ZINC05439067
MMsINC code: MMs02462691
Type:
Neutral
Formula:
C
3
4
H
3
6
N
4
O
3
SMILES:
O=C1c2c=3[nH]c(=CC4=NC(=Cc5[nH]c(C=C6N=C(C=3C1)C(CCC(OC)=O)C
6C)c(C)c5C=C)C(C)=C4CC)c2C
InChI:
InChI=1/C34H36N4O3/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(40)41-7)33(37-26)23-12-30(39)32-19(6)27(38-34(23)32)15-29-21(9-2)17(4)25(36-29)14-28(20)35-24/h8,13-15,18,22,35,38H,1,9-12H2,2-7H3/b24-13-,25-14-,26-13-,27-15-,28-14-,29-15-,33-23-/t18-,22+/m0/s1
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=181.822 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 548.687 g/mol
logS: -6.35531
SlogP: 5.35704
Reactive groups: 1
Topological Properties
Globularity: 0.0425177
Sterimol/B1: 3.00978
Sterimol/B2: 4.66658
Sterimol/B3: 5.16213
Sterimol/B4: 10.7703
Sterimol/L: 20.5087
Surface and Volume Properties
Accessible surface: 845.097
Positive charged surface: 530.674
Negative charged surface: 314.423
Volume: 542.75
Hydrophobic surface: 669.589
Hydrophilic surface: 175.508
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.