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COMGENEX-ZINC04752721

 MMsINC code: MMs01157363
Type: Neutral
Formula: C19H27N3O3
SMILES:   O=C1N(CCCC(OC)=O)C(=Nc2c1cccc2)C(NCC(C)C)C
InChI:   InChI=1/C19H27N3O3/c1-13(2)12-20-14(3)18-21-16-9-6-5-8-15(16)19(24)22(18)11-7-10-17(23)25-4/h5-6,8-9,13-14,20H,7,10-12H2,1-4H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -3.40222  SlogP: 2.7597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165034  Sterimol/B1: 2.25313  Sterimol/B2: 3.96418  Sterimol/B3: 4.70949
  Sterimol/B4: 11.2183  Sterimol/L: 15.59 
 
 Surface and Volume Properties
  Accessible surface: 637.275  Positive charged surface: 443.581  Negative charged surface: 193.694  Volume: 348.75
  Hydrophobic surface: 490.494  Hydrophilic surface: 146.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01157364
COMGENEX-ZINC04752721