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ASINEX-ZINC00906057
MMsINC code: MMs00214965
Type:
Neutral
Formula:
C
3
0
H
3
1
N
5
O
4
SMILES:
O(C(=O)c1ccc(cc1)C(N(C(=O)Cn1nnc2c1cccc2)c1ccccc1)C(=O)NC1CC
CCC1)C
InChI:
InChI=1/C30H31N5O4/c1-39-30(38)22-18-16-21(17-19-22)28(29(37)31-23-10-4-2-5-11-23)35(24-12-6-3-7-13-24)27(36)20-34-26-15-9-8-14-25(26)32-33-34/h3,6-9,12-19,23,28H,2,4-5,10-11,20H2,1H3,(H,31,37)/t28-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=152.91 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 525.609 g/mol
logS: -6.73445
SlogP: 4.8032
Reactive groups: 0
Topological Properties
Globularity: 0.113593
Sterimol/B1: 3.15467
Sterimol/B2: 5.69197
Sterimol/B3: 5.96682
Sterimol/B4: 8.97141
Sterimol/L: 19.3513
Surface and Volume Properties
Accessible surface: 831.566
Positive charged surface: 544.514
Negative charged surface: 287.052
Volume: 500.5
Hydrophobic surface: 697.533
Hydrophilic surface: 134.033
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.