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COMGENEX-ZINC04734935

 MMsINC code: MMs01156422
Type: Neutral
Formula: C15H21N3O
SMILES:   O=C1N(C)C(=Nc2c1cccc2)C(NCCCC)C
InChI:   InChI=1/C15H21N3O/c1-4-5-10-16-11(2)14-17-13-9-7-6-8-12(13)15(19)18(14)3/h6-9,11,16H,4-5,10H2,1-3H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -3.22381  SlogP: 2.5804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771136  Sterimol/B1: 2.21628  Sterimol/B2: 4.33251  Sterimol/B3: 4.48412
  Sterimol/B4: 4.90035  Sterimol/L: 16.7041 
 
 Surface and Volume Properties
  Accessible surface: 516.906  Positive charged surface: 366.663  Negative charged surface: 150.244  Volume: 272.375
  Hydrophobic surface: 419.192  Hydrophilic surface: 97.714
 
 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


MMs01156423
COMGENEX-ZINC04734935