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NCID-ZINC01721508

 MMsINC code: MMs02346237
Type: Tautomer
Formula: C26H31N3
SMILES:   n1c2c(CCCCCC2)c(N2CCN(CC2)c2ccc(cc2)C)c2c1cccc2
InChI:   InChI=1/C26H31N3/c1-20-12-14-21(15-13-20)28-16-18-29(19-17-28)26-22-8-4-2-3-5-10-24(22)27-25-11-7-6-9-23(25)26/h6-7,9,11-15H,2-5,8,10,16-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=273.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.555 g/mol  logS: -6.36459  SlogP: 5.52876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760688  Sterimol/B1: 3.7872  Sterimol/B2: 3.90544  Sterimol/B3: 4.28281
  Sterimol/B4: 8.34848  Sterimol/L: 17.5085 
 
 Surface and Volume Properties
  Accessible surface: 656.977  Positive charged surface: 456.734  Negative charged surface: 196.88  Volume: 398.625
  Hydrophobic surface: 620.101  Hydrophilic surface: 36.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02346236
NCID-ZINC01721508