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IFLAB-ZINC02455617

 MMsINC code: MMs01989241
Type: Tautomer
Formula: C18H21N3
SMILES:   [nH]1c2c(cc(cc2)C)c(CCNCc2ccncc2)c1C
InChI:   InChI=1/C18H21N3/c1-13-3-4-18-17(11-13)16(14(2)21-18)7-10-20-12-15-5-8-19-9-6-15/h3-6,8-9,11,20-21H,7,10,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.387 g/mol  logS: -2.77382  SlogP: 3.77841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331844  Sterimol/B1: 1.969  Sterimol/B2: 2.86034  Sterimol/B3: 3.27589
  Sterimol/B4: 9.24049  Sterimol/L: 16.2516 
 
 Surface and Volume Properties
  Accessible surface: 571.668  Positive charged surface: 398.606  Negative charged surface: 168.564  Volume: 299.125
  Hydrophobic surface: 503.354  Hydrophilic surface: 68.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01989240
IFLAB-ZINC02455617