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CHEMBRIDGE-ZINC04549207

 MMsINC code: MMs00771266
Type: Neutral
Formula: C28H33N3O
SMILES:   O(c1cc(ccc1)CN1CCC(N2CCN(CC2)c2ccccc2)CC1)c1ccccc1
InChI:   InChI=1/C28H33N3O/c1-3-9-25(10-4-1)30-18-20-31(21-19-30)26-14-16-29(17-15-26)23-24-8-7-13-28(22-24)32-27-11-5-2-6-12-27/h1-13,22,26H,14-21,23H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.592 g/mol  logS: -5.3599  SlogP: 5.5319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031189  Sterimol/B1: 3.5754  Sterimol/B2: 3.84989  Sterimol/B3: 4.13126
  Sterimol/B4: 7.91301  Sterimol/L: 22.8476 
 
 Surface and Volume Properties
  Accessible surface: 760.423  Positive charged surface: 524.126  Negative charged surface: 236.297  Volume: 445.625
  Hydrophobic surface: 740.177  Hydrophilic surface: 20.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00771267
CHEMBRIDGE-ZINC04549207