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ENAMINE-ZINC06831375

 MMsINC code: MMs01701162
Type: Tautomer
Formula: C23H27N3
SMILES:   [nH]1c2c(c3c1cccc3)C(CNC12CCCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H27N3/c1-26(2)17-11-9-16(10-12-17)19-15-24-23(13-5-6-14-23)22-21(19)18-7-3-4-8-20(18)25-22/h3-4,7-12,19,24-25H,5-6,13-15H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.49 g/mol  logS: -4.27786  SlogP: 5.0498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120736  Sterimol/B1: 3.74334  Sterimol/B2: 3.877  Sterimol/B3: 4.43261
  Sterimol/B4: 7.77611  Sterimol/L: 16.3371 
 
 Surface and Volume Properties
  Accessible surface: 602.833  Positive charged surface: 443.464  Negative charged surface: 155.815  Volume: 358.375
  Hydrophobic surface: 571.377  Hydrophilic surface: 31.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01701161
ENAMINE-ZINC06831375