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NCID-ZINC01592501

 MMsINC code: MMs02247012
Type: Neutral
Formula: C19H26N2O
SMILES:   OC1(CC2CCc3[nH]c4c(c3CCN(C1)C2)cccc4)CC
InChI:   InChI=1/C19H26N2O/c1-2-19(22)11-14-7-8-18-16(9-10-21(12-14)13-19)15-5-3-4-6-17(15)20-18/h3-6,14,20,22H,2,7-13H2,1H3/t14-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -2.89964  SlogP: 3.11954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.44167  Sterimol/B1: 2.13937  Sterimol/B2: 3.76776  Sterimol/B3: 5.11731
  Sterimol/B4: 8.58363  Sterimol/L: 11.8285 
 
 Surface and Volume Properties
  Accessible surface: 495.169  Positive charged surface: 366.029  Negative charged surface: 126.436  Volume: 303.625
  Hydrophobic surface: 420.388  Hydrophilic surface: 74.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02247013
NCID-ZINC01592501