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NIH-ZINC04057299

 MMsINC code: MMs02529778
Type: Neutral
Formula: C29H38N4O2
SMILES:   o1c(nc(CN2CCC(CC2)C(=O)NCCN(CC)c2ccccc2)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C29H38N4O2/c1-4-23-11-13-25(14-12-23)29-31-27(22(3)35-29)21-32-18-15-24(16-19-32)28(34)30-17-20-33(5-2)26-9-7-6-8-10-26/h6-14,24H,4-5,15-21H2,1-3H3,(H,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.649 g/mol  logS: -6.74236  SlogP: 5.33349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048157  Sterimol/B1: 2.17635  Sterimol/B2: 3.19556  Sterimol/B3: 5.97161
  Sterimol/B4: 9.86223  Sterimol/L: 24.2584 
 
 Surface and Volume Properties
  Accessible surface: 864.589  Positive charged surface: 592.49  Negative charged surface: 272.099  Volume: 494.125
  Hydrophobic surface: 733.795  Hydrophilic surface: 130.794
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02529779
NIH-ZINC04057299