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ASINEX-ZINC04688758

 MMsINC code: MMs00359963
Type: Neutral
Formula: C19H26N2
SMILES:   N1(CCN(CC1)Cc1ccccc1)CC1C2CC(C1)C=C2
InChI:   InChI=1/C19H26N2/c1-2-4-16(5-3-1)14-20-8-10-21(11-9-20)15-19-13-17-6-7-18(19)12-17/h1-7,17-19H,8-15H2/t17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.431 g/mol  logS: -2.72629  SlogP: 3.2828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755363  Sterimol/B1: 2.98386  Sterimol/B2: 3.10335  Sterimol/B3: 4.02157
  Sterimol/B4: 5.58707  Sterimol/L: 16.7537 
 
 Surface and Volume Properties
  Accessible surface: 558.865  Positive charged surface: 425.087  Negative charged surface: 133.778  Volume: 307.75
  Hydrophobic surface: 526.037  Hydrophilic surface: 32.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00359964
ASINEX-ZINC04688758