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IBS-ZINC02104919

 MMsINC code: MMs01785998
Type: Neutral
Formula: C23H36N2O2
SMILES:   OC12C(CCCC1)C(N(CC2)C(=O)CCC)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C23H36N2O2/c1-4-9-21(26)25-17-16-23(27)15-8-7-10-20(23)22(25)18-11-13-19(14-12-18)24(5-2)6-3/h11-14,20,22,27H,4-10,15-17H2,1-3H3/t20-,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.553 g/mol  logS: -4.22497  SlogP: 4.6231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11724  Sterimol/B1: 2.16686  Sterimol/B2: 3.19335  Sterimol/B3: 4.20225
  Sterimol/B4: 11.5884  Sterimol/L: 14.155 
 
 Surface and Volume Properties
  Accessible surface: 644.321  Positive charged surface: 494.619  Negative charged surface: 149.702  Volume: 396.625
  Hydrophobic surface: 518.963  Hydrophilic surface: 125.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.