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CHEMBRIDGE-ZINC04829029

 MMsINC code: MMs00794637
Type: Neutral
Formula: C19H30N2O2
SMILES:   Oc1ccc(cc1)C1CCCCC1(NC(=O)CN(CC)CC)C
InChI:   InChI=1/C19H30N2O2/c1-4-21(5-2)14-18(23)20-19(3)13-7-6-8-17(19)15-9-11-16(22)12-10-15/h9-12,17,22H,4-8,13-14H2,1-3H3,(H,20,23)/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.461 g/mol  logS: -3.25398  SlogP: 3.2665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176265  Sterimol/B1: 2.14935  Sterimol/B2: 5.64781  Sterimol/B3: 6.63057
  Sterimol/B4: 6.84429  Sterimol/L: 13.3761 
 
 Surface and Volume Properties
  Accessible surface: 592.573  Positive charged surface: 429.304  Negative charged surface: 163.269  Volume: 334.625
  Hydrophobic surface: 468.179  Hydrophilic surface: 124.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00794638
CHEMBRIDGE-ZINC04829029