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PUBCHEM-ZINC01852996

 MMsINC code: MMs02826823
Type: Neutral
Formula: C17H21N3
SMILES:   [nH]1cc(c2cc(ccc12)C#N)CCN1CCCCCC1
InChI:   InChI=1/C17H21N3/c18-12-14-5-6-17-16(11-14)15(13-19-17)7-10-20-8-3-1-2-4-9-20/h5-6,11,13,19H,1-4,7-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.376 g/mol  logS: -2.91455  SlogP: 3.45805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854544  Sterimol/B1: 3.20729  Sterimol/B2: 4.19342  Sterimol/B3: 5.28663
  Sterimol/B4: 5.7076  Sterimol/L: 14.9899 
 
 Surface and Volume Properties
  Accessible surface: 527.526  Positive charged surface: 357.302  Negative charged surface: 165.227  Volume: 282
  Hydrophobic surface: 401.77  Hydrophilic surface: 125.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02826824
PUBCHEM-ZINC01852996