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PUBCHEM-ZINC05140477

 MMsINC code: MMs03212229
Type: Ionized
Formula: C23H29N3+2
SMILES:   [NH+](Cc1ccc(cc1)-c1nc(ccc1)-c1ccc(cc1)C[NH+](C)C)(C)C
InChI:   InChI=1/C23H27N3/c1-25(2)16-18-8-12-20(13-9-18)22-6-5-7-23(24-22)21-14-10-19(11-15-21)17-26(3)4/h5-15H,16-17H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.506 g/mol  logS: -4.61122  SlogP: 2.2374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340264  Sterimol/B1: 2.55799  Sterimol/B2: 3.04486  Sterimol/B3: 3.68262
  Sterimol/B4: 9.45645  Sterimol/L: 19.4837 
 
 Surface and Volume Properties
  Accessible surface: 691.192  Positive charged surface: 532.236  Negative charged surface: 150.433  Volume: 386.125
  Hydrophobic surface: 566.112  Hydrophilic surface: 125.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03212228
PUBCHEM-ZINC05140477