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CHEMBRIDGE-ZINC04989340

 MMsINC code: MMs00821495
Type: Neutral
Formula: C17H24N2
SMILES:   [nH]1cc(c2c1cccc2)CCNC1CC(CCC1)C
InChI:   InChI=1/C17H24N2/c1-13-5-4-6-15(11-13)18-10-9-14-12-19-17-8-3-2-7-16(14)17/h2-3,7-8,12-13,15,18-19H,4-6,9-11H2,1H3/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.393 g/mol  logS: -3.46311  SlogP: 3.87867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646957  Sterimol/B1: 3.15523  Sterimol/B2: 3.41452  Sterimol/B3: 3.91029
  Sterimol/B4: 6.1241  Sterimol/L: 15.8733 
 
 Surface and Volume Properties
  Accessible surface: 535.007  Positive charged surface: 382.067  Negative charged surface: 148.418  Volume: 284
  Hydrophobic surface: 452.366  Hydrophilic surface: 82.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00821496
CHEMBRIDGE-ZINC04989340