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KEYORGANICS-ZINC04025401

 MMsINC code: MMs02117488
Type: Neutral
Formula: C17H21N3O
SMILES:   O=C1NC(=NC(=C1)C)CN1CCC(CC1)c1ccccc1
InChI:   InChI=1/C17H21N3O/c1-13-11-17(21)19-16(18-13)12-20-9-7-15(8-10-20)14-5-3-2-4-6-14/h2-6,11,15H,7-10,12H2,1H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.375 g/mol  logS: -3.12696  SlogP: 2.2981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653479  Sterimol/B1: 2.12577  Sterimol/B2: 3.17109  Sterimol/B3: 3.26507
  Sterimol/B4: 7.34134  Sterimol/L: 16.3896 
 
 Surface and Volume Properties
  Accessible surface: 530.55  Positive charged surface: 362.402  Negative charged surface: 168.148  Volume: 288.25
  Hydrophobic surface: 443.897  Hydrophilic surface: 86.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02117489
KEYORGANICS-ZINC04025401