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CHEMDIV-ZINC00169349

 MMsINC code: MMs00835250
Type: Neutral
Formula: C18H23N3O
SMILES:   O(C)c1cc(ccc1)CN1CCN(CC1)Cc1cccnc1
InChI:   InChI=1/C18H23N3O/c1-22-18-6-2-4-16(12-18)14-20-8-10-21(11-9-20)15-17-5-3-7-19-13-17/h2-7,12-13H,8-11,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.402 g/mol  logS: -1.8632  SlogP: 2.9408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736442  Sterimol/B1: 2.47333  Sterimol/B2: 3.29423  Sterimol/B3: 3.72882
  Sterimol/B4: 8.10452  Sterimol/L: 15.5158 
 
 Surface and Volume Properties
  Accessible surface: 571.974  Positive charged surface: 451.041  Negative charged surface: 120.933  Volume: 308.75
  Hydrophobic surface: 531.968  Hydrophilic surface: 40.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00835251
CHEMDIV-ZINC00169349