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PUBCHEM-ZINC06188032
MMsINC code: MMs03589263
Type:
Neutral
Formula:
C
2
0
H
2
4
N
6
O
SMILES:
O=C1NC(=Cn2c1c(nc2)N/C(=N\C1CCCCC1)/Nc1ccccc1)C
InChI:
InChI=1/C20H24N6O/c1-14-12-26-13-21-18(17(26)19(27)22-14)25-20(23-15-8-4-2-5-9-15)24-16-10-6-3-7-11-16/h2,4-5,8-9,12-13,16H,3,6-7,10-11H2,1H3,(H,22,27)(H2,23,24,25)
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=53.0353 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 364.453 g/mol
logS: -4.42082
SlogP: 3.6575
Reactive groups: 0
Topological Properties
Globularity: 0.0868093
Sterimol/B1: 2.75402
Sterimol/B2: 3.71582
Sterimol/B3: 4.30627
Sterimol/B4: 7.67956
Sterimol/L: 17.594
Surface and Volume Properties
Accessible surface: 618.523
Positive charged surface: 432.208
Negative charged surface: 186.314
Volume: 353
Hydrophobic surface: 510.622
Hydrophilic surface: 107.901
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 0
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.