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CHEMBRIDGE-ZINC04977582

 MMsINC code: MMs00816593
Type: Neutral
Formula: C19H25N3O
SMILES:   O(C)c1cc(C)c(cc1C)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C19H25N3O/c1-15-13-18(23-3)16(2)12-17(15)14-21-8-10-22(11-9-21)19-6-4-5-7-20-19/h4-7,12-13H,8-11,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -2.86481  SlogP: 3.29564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132505  Sterimol/B1: 2.19353  Sterimol/B2: 3.43939  Sterimol/B3: 5.29529
  Sterimol/B4: 7.19777  Sterimol/L: 16.9397 
 
 Surface and Volume Properties
  Accessible surface: 584.213  Positive charged surface: 454.604  Negative charged surface: 129.61  Volume: 326.625
  Hydrophobic surface: 552.269  Hydrophilic surface: 31.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00816594
CHEMBRIDGE-ZINC04977582