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ASINEX-ZINC00866620

 MMsINC code: MMs00199868
Type: Neutral
Formula: C27H23NO2
SMILES:   O=C1N(CCc2ccccc2)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C
InChI:   InChI=1/C27H23NO2/c1-27-20-13-7-5-11-18(20)22(19-12-6-8-14-21(19)27)23-24(27)26(30)28(25(23)29)16-15-17-9-3-2-4-10-17/h2-14,22-24H,15-16H2,1H3/t22-,23-,24+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.486 g/mol  logS: -5.70348  SlogP: 4.29537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131801  Sterimol/B1: 1.969  Sterimol/B2: 3.87663  Sterimol/B3: 5.22744
  Sterimol/B4: 6.90286  Sterimol/L: 17.8556 
 
 Surface and Volume Properties
  Accessible surface: 613.041  Positive charged surface: 358.976  Negative charged surface: 254.065  Volume: 387
  Hydrophobic surface: 544.527  Hydrophilic surface: 68.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.