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NCID-ZINC05808493

 MMsINC code: MMs02498530
Type: Neutral
Formula: C19H21N3O
SMILES:   O=C(NCCN(C)C)c1c2nc3c(cc2c(cc1)C)cccc3
InChI:   InChI=1/C19H21N3O/c1-13-8-9-15(19(23)20-10-11-22(2)3)18-16(13)12-14-6-4-5-7-17(14)21-18/h4-9,12H,10-11H2,1-3H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -4.33804  SlogP: 2.98782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167204  Sterimol/B1: 2.36642  Sterimol/B2: 3.07963  Sterimol/B3: 3.14575
  Sterimol/B4: 9.53952  Sterimol/L: 17.4799 
 
 Surface and Volume Properties
  Accessible surface: 585.92  Positive charged surface: 406.215  Negative charged surface: 169.085  Volume: 315.5
  Hydrophobic surface: 525.226  Hydrophilic surface: 60.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02498531
NCID-ZINC05808493