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ENAMINE-ZINC03265986

 MMsINC code: MMs01339674
Type: Neutral
Formula: C23H27N3+2
SMILES:   [n+]1(ccccc1N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C23H26N3/c1-24-15-9-8-14-22(24)25-16-18-26(19-17-25)23(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,23H,16-19H2,1H3/q+1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.49 g/mol  logS: -3.79317  SlogP: 2.4603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144051  Sterimol/B1: 2.34222  Sterimol/B2: 5.13038  Sterimol/B3: 6.14734
  Sterimol/B4: 6.80464  Sterimol/L: 15.4468 
 
 Surface and Volume Properties
  Accessible surface: 626.996  Positive charged surface: 440.969  Negative charged surface: 186.027  Volume: 376.75
  Hydrophobic surface: 567.493  Hydrophilic surface: 59.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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


MMs01339675
ENAMINE-ZINC03265986