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CHEMSTAR-ZINC00783085

 MMsINC code: MMs01076505
Type: Neutral
Formula: C22H23N3O2
SMILES:   O(CC(=O)N1CCN(CC1)Cc1cccnc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H23N3O2/c26-22(17-27-21-8-7-19-5-1-2-6-20(19)14-21)25-12-10-24(11-13-25)16-18-4-3-9-23-15-18/h1-9,14-15H,10-13,16-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -3.93621  SlogP: 3.2244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227197  Sterimol/B1: 3.26784  Sterimol/B2: 3.40061  Sterimol/B3: 3.8487
  Sterimol/B4: 6.76488  Sterimol/L: 19.6811 
 
 Surface and Volume Properties
  Accessible surface: 653.059  Positive charged surface: 440.637  Negative charged surface: 201.351  Volume: 358.25
  Hydrophobic surface: 586.065  Hydrophilic surface: 66.994
 
 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


MMs01076506
CHEMSTAR-ZINC00783085