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ENAMINE-ZINC06831376

 MMsINC code: MMs01701163
Type: Neutral
Formula: C23H28N3+
SMILES:   [NH2+]1CC(c2c([nH]c3c2cccc3)C12CCCC2)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/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.498 g/mol  logS: -4.25347  SlogP: 4.0236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127657  Sterimol/B1: 3.32188  Sterimol/B2: 3.85756  Sterimol/B3: 4.40953
  Sterimol/B4: 8.01488  Sterimol/L: 16.6798 
 
 Surface and Volume Properties
  Accessible surface: 610.673  Positive charged surface: 466.241  Negative charged surface: 141.096  Volume: 368.875
  Hydrophobic surface: 568.925  Hydrophilic surface: 41.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01701164
ENAMINE-ZINC06831376