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CHEMDIV-ZINC06785935

 MMsINC code: MMs01023532
Type: Neutral
Formula: C24H29N3O2
SMILES:   O=C1N(CC(C1)c1ccccc1)CC(=O)N1CCN(CC1)c1cc(ccc1C)C
InChI:   InChI=1/C24H29N3O2/c1-18-8-9-19(2)22(14-18)25-10-12-26(13-11-25)24(29)17-27-16-21(15-23(27)28)20-6-4-3-5-7-20/h3-9,14,21H,10-13,15-17H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -3.96337  SlogP: 2.96814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547618  Sterimol/B1: 2.0738  Sterimol/B2: 3.9188  Sterimol/B3: 4.20643
  Sterimol/B4: 7.69365  Sterimol/L: 20.7415 
 
 Surface and Volume Properties
  Accessible surface: 699.847  Positive charged surface: 467.835  Negative charged surface: 232.012  Volume: 400
  Hydrophobic surface: 620.751  Hydrophilic surface: 79.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.