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PUBCHEM-ZINC03694031

 MMsINC code: MMs03045143
Type: Neutral
Formula: C24H29N3O2
SMILES:   O(CC)c1ccccc1-n1nc(c2CCCCNc12)CCc1ccc(OC)cc1
InChI:   InChI=1/C24H29N3O2/c1-3-29-23-10-5-4-9-22(23)27-24-20(8-6-7-17-25-24)21(26-27)16-13-18-11-14-19(28-2)15-12-18/h4-5,9-12,14-15,25H,3,6-8,13,16-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -4.67921  SlogP: 4.81291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304336  Sterimol/B1: 2.57494  Sterimol/B2: 2.83563  Sterimol/B3: 3.46823
  Sterimol/B4: 11.3106  Sterimol/L: 18.9985 
 
 Surface and Volume Properties
  Accessible surface: 688.152  Positive charged surface: 494.646  Negative charged surface: 193.506  Volume: 399.125
  Hydrophobic surface: 630.803  Hydrophilic surface: 57.349
 
 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.