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ENAMINE-ZINC03363671

 MMsINC code: MMs01397371
Type: Neutral
Formula: C20H25N3O2
SMILES:   o1cccc1C(N(C)C)CNC(=O)CCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H25N3O2/c1-23(2)18(19-10-6-12-25-19)14-22-20(24)11-5-7-15-13-21-17-9-4-3-8-16(15)17/h3-4,6,8-10,12-13,18,21H,5,7,11,14H2,1-2H3,(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.439 g/mol  logS: -3.38343  SlogP: 3.59817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067432  Sterimol/B1: 3.22702  Sterimol/B2: 3.6083  Sterimol/B3: 5.06404
  Sterimol/B4: 6.33686  Sterimol/L: 19.0717 
 
 Surface and Volume Properties
  Accessible surface: 650.609  Positive charged surface: 447.323  Negative charged surface: 198.839  Volume: 345.75
  Hydrophobic surface: 560.199  Hydrophilic surface: 90.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01397372
ENAMINE-ZINC03363671