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ASINEX-ZINC04907823

 MMsINC code: MMs00402315
Type: Neutral
Formula: C17H24N4O2
SMILES:   Oc1c2cc(ccc2ncc1NC(=O)NCCN(CC)CC)C
InChI:   InChI=1/C17H24N4O2/c1-4-21(5-2)9-8-18-17(23)20-15-11-19-14-7-6-12(3)10-13(14)16(15)22/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,19,22)(H2,18,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -2.68101  SlogP: 2.71212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169769  Sterimol/B1: 2.14189  Sterimol/B2: 2.47921  Sterimol/B3: 4.15319
  Sterimol/B4: 6.4929  Sterimol/L: 19.2984 
 
 Surface and Volume Properties
  Accessible surface: 609.589  Positive charged surface: 439.557  Negative charged surface: 164.626  Volume: 318.125
  Hydrophobic surface: 441.179  Hydrophilic surface: 168.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00402316
ASINEX-ZINC04907823