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CHEMDIV-ZINC06799491

 MMsINC code: MMs01027939
Type: Neutral
Formula: C18H18N4O2
SMILES:   O=C1N(N=Cn2c1ccc2)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C18H18N4O2/c23-17(11-22-18(24)16-9-4-10-21(16)12-19-22)20-15-8-3-6-13-5-1-2-7-14(13)15/h1-2,4-5,7,9-10,12,15H,3,6,8,11H2,(H,20,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -3.39562  SlogP: 2.02457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493107  Sterimol/B1: 2.53749  Sterimol/B2: 3.34127  Sterimol/B3: 3.7039
  Sterimol/B4: 7.5749  Sterimol/L: 15.8702 
 
 Surface and Volume Properties
  Accessible surface: 563.411  Positive charged surface: 348.831  Negative charged surface: 214.58  Volume: 305.375
  Hydrophobic surface: 423.579  Hydrophilic surface: 139.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.