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ENAMINE-ZINC02597604

 MMsINC code: MMs01252225
Type: Neutral
Formula: C21H28N4O
SMILES:   O=C(Nc1ccc(cc1)C(CC)C)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C21H28N4O/c1-3-17(2)18-7-9-19(10-8-18)23-21(26)16-24-12-14-25(15-13-24)20-6-4-5-11-22-20/h4-11,17H,3,12-16H2,1-2H3,(H,23,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.482 g/mol  logS: -4.42815  SlogP: 3.3558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344357  Sterimol/B1: 2.59646  Sterimol/B2: 2.94573  Sterimol/B3: 3.89768
  Sterimol/B4: 7.13975  Sterimol/L: 20.3474 
 
 Surface and Volume Properties
  Accessible surface: 658.19  Positive charged surface: 488.958  Negative charged surface: 169.232  Volume: 365.625
  Hydrophobic surface: 555.365  Hydrophilic surface: 102.825
 
 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


MMs01252226
ENAMINE-ZINC02597604