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CHEMDIV-ZINC03906728

 MMsINC code: MMs00919264
Type: Neutral
Formula: C20H29N3O3
SMILES:   OC(=O)c1[nH]c2c(cccc2)c1CC(=O)NCCCN(CCC)CCC
InChI:   InChI=1/C20H29N3O3/c1-3-11-23(12-4-2)13-7-10-21-18(24)14-16-15-8-5-6-9-17(15)22-19(16)20(25)26/h5-6,8-9,22H,3-4,7,10-14H2,1-2H3,(H,21,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.47 g/mol  logS: -3.16232  SlogP: 3.03687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047168  Sterimol/B1: 2.53507  Sterimol/B2: 2.65938  Sterimol/B3: 4.44874
  Sterimol/B4: 9.00737  Sterimol/L: 18.2688 
 
 Surface and Volume Properties
  Accessible surface: 699.164  Positive charged surface: 489.508  Negative charged surface: 205.961  Volume: 367.125
  Hydrophobic surface: 502.536  Hydrophilic surface: 196.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.