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PUBCHEM-ZINC05379698

 MMsINC code: MMs03252173
Type: Neutral
Formula: C27H23N3
SMILES:   n1n(nc2cc(C)c(cc12)C)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H23N3/c1-20-18-25-26(19-21(20)2)29-30(28-25)27(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-19H,1-2H3

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Potential Energy
Epot(MMFF94)=198.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.502 g/mol  logS: -7.30221  SlogP: 6.19984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304793  Sterimol/B1: 4.77092  Sterimol/B2: 4.82251  Sterimol/B3: 6.56047
  Sterimol/B4: 6.65789  Sterimol/L: 14.1855 
 
 Surface and Volume Properties
  Accessible surface: 656.518  Positive charged surface: 378.003  Negative charged surface: 278.515  Volume: 395.875
  Hydrophobic surface: 639.317  Hydrophilic surface: 17.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.