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PUBCHEM-ZINC00188548

 MMsINC code: MMs02637736
Type: Ionized
Formula: C20H26N3+
SMILES:   [NH2+](Cc1ccc(N(C)C)cc1)C(Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C20H25N3/c1-15(12-17-14-22-20-7-5-4-6-19(17)20)21-13-16-8-10-18(11-9-16)23(2)3/h4-11,14-15,21-22H,12-13H2,1-3H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.449 g/mol  logS: -3.47488  SlogP: 3.19487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138984  Sterimol/B1: 2.27992  Sterimol/B2: 4.02097  Sterimol/B3: 4.03548
  Sterimol/B4: 9.54978  Sterimol/L: 14.3982 
 
 Surface and Volume Properties
  Accessible surface: 595.955  Positive charged surface: 444.215  Negative charged surface: 148.664  Volume: 340.125
  Hydrophobic surface: 523.299  Hydrophilic surface: 72.656
 
 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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Parent related molecule:


MMs02637735
PUBCHEM-ZINC00188548