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PUBCHEM-ZINC03791548

 MMsINC code: MMs03076279
Type: Neutral
Formula: C23H27N3O2
SMILES:   O(C(=O)N1CCc2c(C1)cccc2)c1cc2c(N(C3N(CCC23C)C)C)cc1
InChI:   InChI=1/C23H27N3O2/c1-23-11-13-24(2)21(23)25(3)20-9-8-18(14-19(20)23)28-22(27)26-12-10-16-6-4-5-7-17(16)15-26/h4-9,14,21H,10-13,15H2,1-3H3/t21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -3.73488  SlogP: 3.87917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899793  Sterimol/B1: 2.23208  Sterimol/B2: 3.81406  Sterimol/B3: 5.39883
  Sterimol/B4: 6.43319  Sterimol/L: 17.7225 
 
 Surface and Volume Properties
  Accessible surface: 638.521  Positive charged surface: 477.849  Negative charged surface: 160.672  Volume: 378
  Hydrophobic surface: 585.245  Hydrophilic surface: 53.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.