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COMGENEX-ZINC00249986

 MMsINC code: MMs01120615
Type: Neutral
Formula: C14H19N3O
SMILES:   O=C1NC(=Nc2c1cccc2)C(NC(CC)C)C
InChI:   InChI=1/C14H19N3O/c1-4-9(2)15-10(3)13-16-12-8-6-5-7-11(12)14(18)17-13/h5-10,15H,4H2,1-3H3,(H,16,17,18)/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -3.14179  SlogP: 2.2366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756098  Sterimol/B1: 2.50779  Sterimol/B2: 2.56341  Sterimol/B3: 4.14952
  Sterimol/B4: 7.25512  Sterimol/L: 14.0832 
 
 Surface and Volume Properties
  Accessible surface: 478.242  Positive charged surface: 307.587  Negative charged surface: 170.654  Volume: 252.5
  Hydrophobic surface: 339.42  Hydrophilic surface: 138.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01120616
COMGENEX-ZINC00249986