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PUBCHEM-ZINC06391672

 MMsINC code: MMs03703145
Type: Ionized
Formula: C18H25N3+2
SMILES:   [NH2+]1CC[NH+](CC1)C(Cc1ncccc1)c1ccccc1C
InChI:   InChI=1/C18H23N3/c1-15-6-2-3-8-17(15)18(21-12-10-19-11-13-21)14-16-7-4-5-9-20-16/h2-9,18-19H,10-14H2,1H3/p+2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.419 g/mol  logS: -2.3214  SlogP: 0.23119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268528  Sterimol/B1: 2.11993  Sterimol/B2: 4.18967  Sterimol/B3: 6.65522
  Sterimol/B4: 6.80786  Sterimol/L: 14.3224 
 
 Surface and Volume Properties
  Accessible surface: 524.697  Positive charged surface: 390.471  Negative charged surface: 134.227  Volume: 307.125
  Hydrophobic surface: 460.949  Hydrophilic surface: 63.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03703144
PUBCHEM-ZINC06391672