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IBS-ZINC00754634

 MMsINC code: MMs01757969
Type: Neutral
Formula: C24H34N2O2
SMILES:   O=C(N1CCc2c(cccc2)C1CNC(=O)C1CCCCC1)C1CCCCC1
InChI:   InChI=1/C24H34N2O2/c27-23(19-10-3-1-4-11-19)25-17-22-21-14-8-7-9-18(21)15-16-26(22)24(28)20-12-5-2-6-13-20/h7-9,14,19-20,22H,1-6,10-13,15-17H2,(H,25,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.548 g/mol  logS: -5.4905  SlogP: 4.48467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105346  Sterimol/B1: 2.97644  Sterimol/B2: 3.56992  Sterimol/B3: 4.04331
  Sterimol/B4: 10.2565  Sterimol/L: 16.2704 
 
 Surface and Volume Properties
  Accessible surface: 646.461  Positive charged surface: 472.375  Negative charged surface: 174.086  Volume: 396.875
  Hydrophobic surface: 595.861  Hydrophilic surface: 50.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.