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CHEMBRIDGE-ZINC04868564

 MMsINC code: MMs00806531
Type: Neutral
Formula: C18H28N2O3
SMILES:   O(CCCCN1CCN(CC1)C)c1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C18H28N2O3/c1-15(21)16-6-7-17(18(14-16)22-3)23-13-5-4-8-20-11-9-19(2)10-12-20/h6-7,14H,4-5,8-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.433 g/mol  logS: -2.14607  SlogP: 2.3042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194111  Sterimol/B1: 1.969  Sterimol/B2: 2.91223  Sterimol/B3: 3.43322
  Sterimol/B4: 8.83459  Sterimol/L: 19.967 
 
 Surface and Volume Properties
  Accessible surface: 637.52  Positive charged surface: 522.646  Negative charged surface: 114.875  Volume: 334
  Hydrophobic surface: 579.512  Hydrophilic surface: 58.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00806532
CHEMBRIDGE-ZINC04868564