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IBS-ZINC02158541

 MMsINC code: MMs01797234
Type: Neutral
Formula: C27H23N3O2
SMILES:   O(C)c1cc(ccc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C27H23N3O2/c1-32-20-11-7-10-19(16-20)25-26-22(21-12-5-6-13-23(21)29-26)17-24(30-25)27(31)28-15-14-18-8-3-2-4-9-18/h2-13,16-17,29H,14-15H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -6.8373  SlogP: 5.36417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335231  Sterimol/B1: 2.12397  Sterimol/B2: 2.84561  Sterimol/B3: 4.41692
  Sterimol/B4: 13.3787  Sterimol/L: 20.0522 
 
 Surface and Volume Properties
  Accessible surface: 744.545  Positive charged surface: 434.762  Negative charged surface: 293.631  Volume: 416
  Hydrophobic surface: 664.165  Hydrophilic surface: 80.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.