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PHARMEK-ZINC01271186

 MMsINC code: MMs02620124
Type: Neutral
Formula: C23H27N3O2
SMILES:   O(C)c1ccc(cc1)C(O)CN1CCc2n(C)c(nc2C1)Cc1ccccc1
InChI:   InChI=1/C23H27N3O2/c1-25-21-12-13-26(16-22(27)18-8-10-19(28-2)11-9-18)15-20(21)24-23(25)14-17-6-4-3-5-7-17/h3-11,22,27H,12-16H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -3.49476  SlogP: 3.83224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568817  Sterimol/B1: 2.67704  Sterimol/B2: 3.67999  Sterimol/B3: 4.15192
  Sterimol/B4: 8.22647  Sterimol/L: 20.2957 
 
 Surface and Volume Properties
  Accessible surface: 676.948  Positive charged surface: 492.236  Negative charged surface: 184.711  Volume: 383.5
  Hydrophobic surface: 606.686  Hydrophilic surface: 70.262
 
 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


MMs02620125
PHARMEK-ZINC01271186