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CHEMDIV-ZINC01861712

 MMsINC code: MMs00868999
Type: Neutral
Formula: C20H27N3O3
SMILES:   OC(=O)c1c2[nH]c3c(CCCC3C(=O)NCCN(CC)CC)c2ccc1
InChI:   InChI=1/C20H27N3O3/c1-3-23(4-2)12-11-21-19(24)15-9-5-7-13-14-8-6-10-16(20(25)26)18(14)22-17(13)15/h6,8,10,15,22H,3-5,7,9,11-12H2,1-2H3,(H,21,24)(H,25,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -3.33243  SlogP: 2.74397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653851  Sterimol/B1: 1.969  Sterimol/B2: 6.12828  Sterimol/B3: 6.357
  Sterimol/B4: 6.42593  Sterimol/L: 17.6299 
 
 Surface and Volume Properties
  Accessible surface: 647.468  Positive charged surface: 459.997  Negative charged surface: 182.294  Volume: 355.875
  Hydrophobic surface: 470.585  Hydrophilic surface: 176.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.