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CHEMDIV-ZINC02466512

 MMsINC code: MMs00878388
Type: Neutral
Formula: C27H21N3O2
SMILES:   O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)Nc1cc2c(nc1)cccc2
InChI:   InChI=1/C27H21N3O2/c31-26(29-19-15-18-8-2-6-12-23(18)28-16-19)24-21-10-4-5-11-22(21)27(32)30-14-13-17-7-1-3-9-20(17)25(24)30/h1-12,15-16,24-25H,13-14H2,(H,29,31)/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.484 g/mol  logS: -6.02019  SlogP: 4.80577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107921  Sterimol/B1: 3.47197  Sterimol/B2: 4.48109  Sterimol/B3: 5.64028
  Sterimol/B4: 7.44459  Sterimol/L: 17.0962 
 
 Surface and Volume Properties
  Accessible surface: 662.231  Positive charged surface: 379.58  Negative charged surface: 277.929  Volume: 397.875
  Hydrophobic surface: 585.021  Hydrophilic surface: 77.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.