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ENAMINE-ZINC05617523

 MMsINC code: MMs01628397
Type: Neutral
Formula: C23H31NO3
SMILES:   O(CC(=O)NCCC12CC3CC(C1)CC(C2)C3)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C23H31NO3/c1-2-21(25)19-3-5-20(6-4-19)27-15-22(26)24-8-7-23-12-16-9-17(13-23)11-18(10-16)14-23/h3-6,16-18H,2,7-15H2,1H3,(H,24,26)/t16-,17+,18-,23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.505 g/mol  logS: -6.98171  SlogP: 4.3808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252919  Sterimol/B1: 2.7667  Sterimol/B2: 3.62229  Sterimol/B3: 3.62643
  Sterimol/B4: 5.73502  Sterimol/L: 21.7575 
 
 Surface and Volume Properties
  Accessible surface: 669.601  Positive charged surface: 482.148  Negative charged surface: 187.453  Volume: 376
  Hydrophobic surface: 554.932  Hydrophilic surface: 114.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.