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ENAMINE-ZINC03357193

 MMsINC code: MMs01393501
Type: Neutral
Formula: C27H27N3O5
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)C1NC(=O)NC(=C)C1C(=O)Nc1ccccc1OC
InChI:   InChI=1/C27H27N3O5/c1-17-24(26(31)29-20-11-7-8-12-21(20)33-2)25(30-27(32)28-17)19-13-14-22(23(15-19)34-3)35-16-18-9-5-4-6-10-18/h4-15,24-25H,1,16H2,2-3H3,(H,29,31)(H2,28,30,32)/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.529 g/mol  logS: -5.7548  SlogP: 4.7672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0622539  Sterimol/B1: 2.47702  Sterimol/B2: 2.73922  Sterimol/B3: 7.00781
  Sterimol/B4: 8.58016  Sterimol/L: 22.4525 
 
 Surface and Volume Properties
  Accessible surface: 793.443  Positive charged surface: 526.613  Negative charged surface: 266.83  Volume: 449.375
  Hydrophobic surface: 637.808  Hydrophilic surface: 155.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.