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ENAMINE-ZINC05262508
MMsINC code: MMs01603860
Type:
Neutral
Formula:
C
2
1
H
2
9
N
3
O
3
SMILES:
O=C1N(CC(=O)NC(CCC)c2ccccc2)C(=O)NC12CCCCC2C
InChI:
InChI=1/C21H29N3O3/c1-3-9-17(16-11-5-4-6-12-16)22-18(25)14-24-19(26)21(23-20(24)27)13-8-7-10-15(21)2/h4-6,11-12,15,17H,3,7-10,13-14H2,1-2H3,(H,22,25)(H,23,27)/t15-,17+,21-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=50.5666 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 371.481 g/mol
logS: -4.69207
SlogP: 3.2402
Reactive groups: 0
Topological Properties
Globularity: 0.0936352
Sterimol/B1: 2.12798
Sterimol/B2: 3.07476
Sterimol/B3: 4.63673
Sterimol/B4: 8.59864
Sterimol/L: 17.4241
Surface and Volume Properties
Accessible surface: 631.47
Positive charged surface: 426.579
Negative charged surface: 204.891
Volume: 368
Hydrophobic surface: 499.269
Hydrophilic surface: 132.201
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
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
: no related molecules available.