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ENAMINE-ZINC03279700

 MMsINC code: MMs01347267
Type: Neutral
Formula: C23H29N3O4
SMILES:   O1CCC2(NC(=O)N(CC(=O)N3CC4(CC(CC3C4)(C)C)C)C2=O)c2c1cccc2
InChI:   InChI=1/C23H29N3O4/c1-21(2)10-15-11-22(3,13-21)14-26(15)18(27)12-25-19(28)23(24-20(25)29)8-9-30-17-7-5-4-6-16(17)23/h4-7,15H,8-14H2,1-3H3,(H,24,29)/t15-,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -4.68326  SlogP: 2.9549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114576  Sterimol/B1: 2.41083  Sterimol/B2: 3.69815  Sterimol/B3: 5.38553
  Sterimol/B4: 6.44883  Sterimol/L: 16.9792 
 
 Surface and Volume Properties
  Accessible surface: 644.627  Positive charged surface: 433.685  Negative charged surface: 210.943  Volume: 390.625
  Hydrophobic surface: 484.899  Hydrophilic surface: 159.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.