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NCID-ZINC01590082

 MMsINC code: MMs02245135
Type: Tautomer
Formula: C26H31N3
SMILES:   N(=C(/Nc1ccc(cc1)C)\C(c1ccccc1)c1ccccc1)/CCCN(C)C
InChI:   InChI=1/C26H31N3/c1-21-15-17-24(18-16-21)28-26(27-19-10-20-29(2)3)25(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-18,25H,10,19-20H2,1-3H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.555 g/mol  logS: -5.72715  SlogP: 5.58922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206262  Sterimol/B1: 2.23312  Sterimol/B2: 4.62519  Sterimol/B3: 4.65897
  Sterimol/B4: 12.2092  Sterimol/L: 14.9992 
 
 Surface and Volume Properties
  Accessible surface: 695.919  Positive charged surface: 485.542  Negative charged surface: 210.377  Volume: 419.75
  Hydrophobic surface: 689.226  Hydrophilic surface: 6.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Parent related molecule:


MMs02245134
NCID-ZINC01590082