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ANALYTICONDISCOVERY-ZINC03841171

 MMsINC code: MMs00027987
Type: Neutral
Formula: C18H29N3O3
SMILES:   O=C1N2C(CC(NC(=O)C3CCCCC3)CC2)C(=O)NC1C(C)C
InChI:   InChI=1/C18H29N3O3/c1-11(2)15-18(24)21-9-8-13(10-14(21)17(23)20-15)19-16(22)12-6-4-3-5-7-12/h11-15H,3-10H2,1-2H3,(H,19,22)(H,20,23)/t13-,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=87.6713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -3.28875  SlogP: 1.1969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06856  Sterimol/B1: 2.98738  Sterimol/B2: 3.27196  Sterimol/B3: 4.43464
  Sterimol/B4: 5.5538  Sterimol/L: 17.6981 
 
 Surface and Volume Properties
  Accessible surface: 591.341  Positive charged surface: 432.251  Negative charged surface: 159.09  Volume: 332.625
  Hydrophobic surface: 428.808  Hydrophilic surface: 162.533
 
 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.