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KEYORGANICS-ZINC01381988

 MMsINC code: MMs02093971
Type: Neutral
Formula: C17H18N4O
SMILES:   O(C)c1ccnc(N2CCN(CC2)c2ccccc2)c1C#N
InChI:   InChI=1/C17H18N4O/c1-22-16-7-8-19-17(15(16)13-18)21-11-9-20(10-12-21)14-5-3-2-4-6-14/h2-8H,9-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.358 g/mol  logS: -2.63731  SlogP: 2.28848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619022  Sterimol/B1: 3.40876  Sterimol/B2: 3.73866  Sterimol/B3: 4.01643
  Sterimol/B4: 4.42707  Sterimol/L: 17.5193 
 
 Surface and Volume Properties
  Accessible surface: 541.368  Positive charged surface: 389.663  Negative charged surface: 151.705  Volume: 291.25
  Hydrophobic surface: 445.165  Hydrophilic surface: 96.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.