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ANALYTICONDISCOVERY-ZINC03838708
MMsINC code: MMs00026124
Type:
Neutral
Formula:
C
2
0
H
2
7
N
5
O
4
SMILES:
O(C(=O)C(NC(=O)C1NCCN(C1)C(=O)C(N)C)Cc1c2c([nH]c1)cccc2)C
InChI:
InChI=1/C20H27N5O4/c1-12(21)19(27)25-8-7-22-17(11-25)18(26)24-16(20(28)29-2)9-13-10-23-15-6-4-3-5-14(13)15/h3-6,10,12,16-17,22-23H,7-9,11,21H2,1-2H3,(H,24,26)/t12-,16-,17-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=120.946 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 401.467 g/mol
logS: -2.29148
SlogP: -0.48423
Reactive groups: 0
Topological Properties
Globularity: 0.144782
Sterimol/B1: 3.53385
Sterimol/B2: 5.44037
Sterimol/B3: 5.68036
Sterimol/B4: 7.96706
Sterimol/L: 15.0017
Surface and Volume Properties
Accessible surface: 671.976
Positive charged surface: 473.954
Negative charged surface: 195.425
Volume: 381.375
Hydrophobic surface: 445.426
Hydrophilic surface: 226.55
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 3
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
MMs00026125
ANALYTICONDISCOVERY-ZINC03838708