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PUBCHEM-ZINC05912045

 MMsINC code: MMs03441454
Type: Ionized
Formula: C17H23N2+
SMILES:   [NH2+](C(C)c1ccccc1)Cc1ccc(N(C)C)cc1
InChI:   InChI=1/C17H22N2/c1-14(16-7-5-4-6-8-16)18-13-15-9-11-17(12-10-15)19(2)3/h4-12,14,18H,13H2,1-3H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.385 g/mol  logS: -3.12351  SlogP: 2.9391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931454  Sterimol/B1: 2.22985  Sterimol/B2: 3.50401  Sterimol/B3: 4.57778
  Sterimol/B4: 6.74461  Sterimol/L: 15.7602 
 
 Surface and Volume Properties
  Accessible surface: 551.021  Positive charged surface: 397.693  Negative charged surface: 153.328  Volume: 290.375
  Hydrophobic surface: 513.798  Hydrophilic surface: 37.223
 
 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:


MMs03441453
PUBCHEM-ZINC05912045