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CHEMBRIDGE-ZINC02885663

 MMsINC code: MMs00735749
Type: Neutral
Formula: C20H29NO
SMILES:   O(CCCCCCN(CC)CC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H29NO/c1-3-21(4-2)16-9-5-6-10-17-22-20-15-11-13-18-12-7-8-14-19(18)20/h7-8,11-15H,3-6,9-10,16-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.458 g/mol  logS: -4.67253  SlogP: 5.1208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258237  Sterimol/B1: 2.82398  Sterimol/B2: 3.04811  Sterimol/B3: 4.45778
  Sterimol/B4: 6.62746  Sterimol/L: 19.7451 
 
 Surface and Volume Properties
  Accessible surface: 633.267  Positive charged surface: 451.626  Negative charged surface: 171.184  Volume: 335.75
  Hydrophobic surface: 588.498  Hydrophilic surface: 44.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00735750
CHEMBRIDGE-ZINC02885663