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CHEMBRIDGE-ZINC04745421

 MMsINC code: MMs00782552
Type: Neutral
Formula: C20H30N2O2
SMILES:   O(C)c1cc(ccc1)C(=O)N1CCC(N2CC(CC(C2)C)C)CC1
InChI:   InChI=1/C20H30N2O2/c1-15-11-16(2)14-22(13-15)18-7-9-21(10-8-18)20(23)17-5-4-6-19(12-17)24-3/h4-6,12,15-16,18H,7-11,13-14H2,1-3H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.472 g/mol  logS: -3.08336  SlogP: 3.2777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766312  Sterimol/B1: 2.59482  Sterimol/B2: 4.04189  Sterimol/B3: 5.36396
  Sterimol/B4: 6.2151  Sterimol/L: 16.4947 
 
 Surface and Volume Properties
  Accessible surface: 604.299  Positive charged surface: 459.731  Negative charged surface: 144.568  Volume: 344.875
  Hydrophobic surface: 521.246  Hydrophilic surface: 83.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00782553
CHEMBRIDGE-ZINC04745421