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IFLAB-ZINC04315326

 MMsINC code: MMs02039439
Type: Tautomer
Formula: C20H23N3
SMILES:   [nH]1c2c(nc1C1CCCN(C1)Cc1ccccc1C)cccc2
InChI:   InChI=1/C20H23N3/c1-15-7-2-3-8-16(15)13-23-12-6-9-17(14-23)20-21-18-10-4-5-11-19(18)22-20/h2-5,7-8,10-11,17H,6,9,12-14H2,1H3,(H,21,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -4.23808  SlogP: 4.51732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594908  Sterimol/B1: 2.39175  Sterimol/B2: 3.47737  Sterimol/B3: 3.87671
  Sterimol/B4: 6.91714  Sterimol/L: 17.9827 
 
 Surface and Volume Properties
  Accessible surface: 571.494  Positive charged surface: 369.259  Negative charged surface: 202.235  Volume: 318.625
  Hydrophobic surface: 528.952  Hydrophilic surface: 42.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02039438
IFLAB-ZINC04315326