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CHEMBRIDGE-ZINC04134058

 MMsINC code: MMs00762740
Type: Neutral
Formula: C19H30N2
SMILES:   N1(CCN(CC1)Cc1ccc(cc1)C)C1CC(CCC1)C
InChI:   InChI=1/C19H30N2/c1-16-6-8-18(9-7-16)15-20-10-12-21(13-11-20)19-5-3-4-17(2)14-19/h6-9,17,19H,3-5,10-15H2,1-2H3/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.463 g/mol  logS: -3.76334  SlogP: 3.95772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896673  Sterimol/B1: 2.30448  Sterimol/B2: 3.79367  Sterimol/B3: 3.90049
  Sterimol/B4: 6.89531  Sterimol/L: 17.1593 
 
 Surface and Volume Properties
  Accessible surface: 564.183  Positive charged surface: 429.318  Negative charged surface: 134.865  Volume: 318.875
  Hydrophobic surface: 536.626  Hydrophilic surface: 27.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00762741
CHEMBRIDGE-ZINC04134058