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COMGENEX-ZINC00250315

 MMsINC code: MMs01120671
Type: Neutral
Formula: C15H21N3O
SMILES:   O=C1N(CC)C(=Nc2c1cccc2)C(NC(C)C)C
InChI:   InChI=1/C15H21N3O/c1-5-18-14(11(4)16-10(2)3)17-13-9-7-6-8-12(13)15(18)19/h6-11,16H,5H2,1-4H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -3.16124  SlogP: 2.5788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136688  Sterimol/B1: 2.35877  Sterimol/B2: 3.43221  Sterimol/B3: 4.32391
  Sterimol/B4: 8.40559  Sterimol/L: 14.0388 
 
 Surface and Volume Properties
  Accessible surface: 503.269  Positive charged surface: 325.476  Negative charged surface: 177.793  Volume: 271.5
  Hydrophobic surface: 376.819  Hydrophilic surface: 126.45
 
 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


MMs01120672
COMGENEX-ZINC00250315