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PUBCHEM-ZINC05849380

 MMsINC code: MMs03415829
Type: Ionized
Formula: C21H29N2+
SMILES:   [NH+]1(CCCCC1)C(Cc1ccccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H28N2/c1-22(2)20-13-11-19(12-14-20)21(23-15-7-4-8-16-23)17-18-9-5-3-6-10-18/h3,5-6,9-14,21H,4,7-8,15-17H2,1-2H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.477 g/mol  logS: -3.74287  SlogP: 3.20067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141943  Sterimol/B1: 2.40017  Sterimol/B2: 2.99911  Sterimol/B3: 4.764
  Sterimol/B4: 9.04773  Sterimol/L: 14.5632 
 
 Surface and Volume Properties
  Accessible surface: 602.644  Positive charged surface: 474.821  Negative charged surface: 127.823  Volume: 350
  Hydrophobic surface: 590.474  Hydrophilic surface: 12.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03415828
PUBCHEM-ZINC05849380