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NCID-ZINC04429335

 MMsINC code: MMs02387375
Type: Neutral
Formula: C20H33N3O3
SMILES:   O(CCCN1CCN(CC1)C(OCC)=O)c1cc(N(CC)CC)ccc1
InChI:   InChI=1/C20H33N3O3/c1-4-22(5-2)18-9-7-10-19(17-18)26-16-8-11-21-12-14-23(15-13-21)20(24)25-6-3/h7,9-10,17H,4-6,8,11-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.502 g/mol  logS: -2.7362  SlogP: 3.0758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264837  Sterimol/B1: 3.10544  Sterimol/B2: 4.13304  Sterimol/B3: 4.25832
  Sterimol/B4: 5.95267  Sterimol/L: 22.2542 
 
 Surface and Volume Properties
  Accessible surface: 716.962  Positive charged surface: 560.218  Negative charged surface: 156.744  Volume: 381.75
  Hydrophobic surface: 590.718  Hydrophilic surface: 126.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02387376
NCID-ZINC04429335