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ENAMINE-ZINC06300302

 MMsINC code: MMs01660692
Type: Neutral
Formula: C23H29N3O3
SMILES:   O=C1N(CC(=O)NC23CC4CC(C2)CC(C3)C4)C(=O)N(C1C)c1ccc(cc1)C
InChI:   InChI=1/C23H29N3O3/c1-14-3-5-19(6-4-14)26-15(2)21(28)25(22(26)29)13-20(27)24-23-10-16-7-17(11-23)9-18(8-16)12-23/h3-6,15-18H,7-13H2,1-2H3,(H,24,27)/t15-,16-,17+,18-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -5.55254  SlogP: 3.23712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690273  Sterimol/B1: 2.26133  Sterimol/B2: 3.92439  Sterimol/B3: 4.14154
  Sterimol/B4: 8.06173  Sterimol/L: 18.3446 
 
 Surface and Volume Properties
  Accessible surface: 652.43  Positive charged surface: 450.608  Negative charged surface: 201.822  Volume: 381
  Hydrophobic surface: 545.024  Hydrophilic surface: 107.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.