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PUBCHEM-ZINC06570117

 MMsINC code: MMs03802619
Type: Neutral
Formula: C22H21N3O3
SMILES:   O1NC(c2c3n(ccc3c3cc([nH]c3c12)C(OCC)=O)Cc1ccccc1)C
InChI:   InChI=1/C22H21N3O3/c1-3-27-22(26)17-11-16-15-9-10-25(12-14-7-5-4-6-8-14)20(15)18-13(2)24-28-21(18)19(16)23-17/h4-11,13,23-24H,3,12H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -4.68573  SlogP: 4.6675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331318  Sterimol/B1: 3.6218  Sterimol/B2: 3.70562  Sterimol/B3: 4.53211
  Sterimol/B4: 5.95155  Sterimol/L: 20.1291 
 
 Surface and Volume Properties
  Accessible surface: 646.889  Positive charged surface: 402.505  Negative charged surface: 232.596  Volume: 356.625
  Hydrophobic surface: 484.508  Hydrophilic surface: 162.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.