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ENAMINE-ZINC03277926

 MMsINC code: MMs01346269
Type: Neutral
Formula: C23H27N3O3
SMILES:   O=C1N(CC(=O)N(CC)c2c3c(ccc2)cccc3)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C23H27N3O3/c1-3-25(19-10-6-8-17-7-4-5-9-18(17)19)20(27)15-26-21(28)23(24-22(26)29)13-11-16(2)12-14-23/h4-10,16H,3,11-15H2,1-2H3,(H,24,29)/t16-,23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -6.11638  SlogP: 3.6934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110915  Sterimol/B1: 2.52791  Sterimol/B2: 4.30076  Sterimol/B3: 5.62592
  Sterimol/B4: 7.28435  Sterimol/L: 17.4527 
 
 Surface and Volume Properties
  Accessible surface: 638.7  Positive charged surface: 405.083  Negative charged surface: 226.106  Volume: 384.25
  Hydrophobic surface: 500.324  Hydrophilic surface: 138.376
 
 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.