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ENAMINE-ZINC03309996

 MMsINC code: MMs01363262
Type: Tautomer
Formula: C24H28N2O3
SMILES:   o1c2c(cc(OCC)cc2)c(C)c1C(=O)NC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C24H28N2O3/c1-3-28-20-9-10-22-21(15-20)17(2)23(29-22)24(27)25-19-11-13-26(14-12-19)16-18-7-5-4-6-8-18/h4-10,15,19H,3,11-14,16H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -5.88549  SlogP: 4.80072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580999  Sterimol/B1: 3.89775  Sterimol/B2: 4.05686  Sterimol/B3: 5.49108
  Sterimol/B4: 5.4992  Sterimol/L: 22.2156 
 
 Surface and Volume Properties
  Accessible surface: 720.574  Positive charged surface: 493.986  Negative charged surface: 221.053  Volume: 392.875
  Hydrophobic surface: 640.745  Hydrophilic surface: 79.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01363261
ENAMINE-ZINC03309996