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CHEMSTAR-ZINC03075159

 MMsINC code: MMs01082954
Type: Tautomer
Formula: C18H19N3
SMILES:   n1c2n(c3c(c2c(cc1)C)CCNC3C)-c1ccccc1
InChI:   InChI=1/C18H19N3/c1-12-8-10-20-18-16(12)15-9-11-19-13(2)17(15)21(18)14-6-4-3-5-7-14/h3-8,10,13,19H,9,11H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.371 g/mol  logS: -4.72255  SlogP: 3.63609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101282  Sterimol/B1: 3.40812  Sterimol/B2: 3.66241  Sterimol/B3: 5.19165
  Sterimol/B4: 6.30776  Sterimol/L: 13.5845 
 
 Surface and Volume Properties
  Accessible surface: 502.61  Positive charged surface: 356.966  Negative charged surface: 140.107  Volume: 284.125
  Hydrophobic surface: 454.015  Hydrophilic surface: 48.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs01082953
CHEMSTAR-ZINC03075159