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PUBCHEM-ZINC05893293

 MMsINC code: MMs03432719
Type: Neutral
Formula: C25H21N3
SMILES:   n1ccn(c1)C(c1cn(cc1-c1ccccc1)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H21N3/c1-27-16-23(20-8-3-2-4-9-20)24(17-27)25(28-15-14-26-18-28)22-13-7-11-19-10-5-6-12-21(19)22/h2-18,25H,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.464 g/mol  logS: -6.0604  SlogP: 6.1342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.478069  Sterimol/B1: 2.36769  Sterimol/B2: 2.4943  Sterimol/B3: 8.68098
  Sterimol/B4: 9.91879  Sterimol/L: 12.0011 
 
 Surface and Volume Properties
  Accessible surface: 615.063  Positive charged surface: 380.94  Negative charged surface: 224.292  Volume: 370.625
  Hydrophobic surface: 560.004  Hydrophilic surface: 55.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.