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PUBCHEM-ZINC03876013

 MMsINC code: MMs03083171
Type: Neutral
Formula: C27H15N
SMILES:   n1c2c3c4c5c(cc3)cccc5ccc4cc2cc2c1c1c(cc2)cccc1
InChI:   InChI=1/C27H15N/c1-2-7-22-16(4-1)8-11-20-15-21-14-19-10-9-17-5-3-6-18-12-13-23(25(19)24(17)18)27(21)28-26(20)22/h1-15H

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Potential Energy
Epot(MMFF94)=128.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.424 g/mol  logS: -10.7831  SlogP: 7.4386  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.95492e-08  Sterimol/B1: 2.09862  Sterimol/B2: 2.09957  Sterimol/B3: 3.23651
  Sterimol/B4: 7.00513  Sterimol/L: 17.0134 
 
 Surface and Volume Properties
  Accessible surface: 580.974  Positive charged surface: 264.283  Negative charged surface: 261.334  Volume: 350.125
  Hydrophobic surface: 562.476  Hydrophilic surface: 18.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.