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PUBCHEM-ZINC05141324

 MMsINC code: MMs03212974
Type: Neutral
Formula: C28H31N3O
SMILES:   O(C)c1cc2c(n(cc2CCN2CCN(CC2)c2ccccc2)Cc2ccccc2)cc1
InChI:   InChI=1/C28H31N3O/c1-32-26-12-13-28-27(20-26)24(22-31(28)21-23-8-4-2-5-9-23)14-15-29-16-18-30(19-17-29)25-10-6-3-7-11-25/h2-13,20,22H,14-19,21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.576 g/mol  logS: -5.19058  SlogP: 5.32927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528216  Sterimol/B1: 2.4607  Sterimol/B2: 4.00228  Sterimol/B3: 4.08983
  Sterimol/B4: 11.314  Sterimol/L: 21.1628 
 
 Surface and Volume Properties
  Accessible surface: 756.531  Positive charged surface: 517.993  Negative charged surface: 233.675  Volume: 444.375
  Hydrophobic surface: 712.848  Hydrophilic surface: 43.683
 
 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


MMs03212975
PUBCHEM-ZINC05141324