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PUBCHEM-ZINC00075310

 MMsINC code: MMs02631732
Type: Ionized
Formula: C20H24N3+
SMILES:   [NH+]1(CCCCC1)C(c1c2c([nH]c1C)cccc2)c1cccnc1
InChI:   InChI=1/C20H23N3/c1-15-19(17-9-3-4-10-18(17)22-15)20(16-8-7-11-21-14-16)23-12-5-2-6-13-23/h3-4,7-11,14,20,22H,2,5-6,12-13H2,1H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.433 g/mol  logS: -3.09914  SlogP: 3.12502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314895  Sterimol/B1: 2.29616  Sterimol/B2: 4.59943  Sterimol/B3: 7.34718
  Sterimol/B4: 7.49079  Sterimol/L: 13.6986 
 
 Surface and Volume Properties
  Accessible surface: 549.131  Positive charged surface: 384.308  Negative charged surface: 162.374  Volume: 324.375
  Hydrophobic surface: 499.482  Hydrophilic surface: 49.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02631731
PUBCHEM-ZINC00075310