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PUBCHEM-ZINC02039423

 MMsINC code: MMs02862570
Type: Neutral
Formula: C15H15N
SMILES:   NC1Cc2c(Cc3c1cccc3)cccc2
InChI:   InChI=1/C15H15N/c16-15-10-12-6-2-1-5-11(12)9-13-7-3-4-8-14(13)15/h1-8,15H,9-10,16H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.292 g/mol  logS: -3.35005  SlogP: 2.92874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704644  Sterimol/B1: 3.03205  Sterimol/B2: 3.30864  Sterimol/B3: 3.4449
  Sterimol/B4: 5.2962  Sterimol/L: 12.8642 
 
 Surface and Volume Properties
  Accessible surface: 422.266  Positive charged surface: 263.852  Negative charged surface: 158.413  Volume: 222
  Hydrophobic surface: 370.368  Hydrophilic surface: 51.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02862571
PUBCHEM-ZINC02039423