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PUBCHEM-ZINC02570841

 MMsINC code: MMs02902670
Type: Ionized
Formula: C19H25N2+
SMILES:   [NH2+](CC(CN1c2c(CCc3c1cccc3)cccc2)C)C
InChI:   InChI=1/C19H24N2/c1-15(13-20-2)14-21-18-9-5-3-7-16(18)11-12-17-8-4-6-10-19(17)21/h3-10,15,20H,11-14H2,1-2H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.423 g/mol  logS: -3.50114  SlogP: 2.75254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225241  Sterimol/B1: 2.92204  Sterimol/B2: 3.64961  Sterimol/B3: 5.30588
  Sterimol/B4: 8.40772  Sterimol/L: 13.7901 
 
 Surface and Volume Properties
  Accessible surface: 542.787  Positive charged surface: 393.249  Negative charged surface: 149.538  Volume: 312.75
  Hydrophobic surface: 471.328  Hydrophilic surface: 71.459
 
 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:


MMs02902669
PUBCHEM-ZINC02570841