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CHEMDIV-ZINC06842150

 MMsINC code: MMs01046356
Type: Neutral
Formula: C20H27N3O4
SMILES:   O1CCCC1CNC(=O)C1CCN(CC1)C(=O)N1CCOc2c1cccc2
InChI:   InChI=1/C20H27N3O4/c24-19(21-14-16-4-3-12-26-16)15-7-9-22(10-8-15)20(25)23-11-13-27-18-6-2-1-5-17(18)23/h1-2,5-6,15-16H,3-4,7-14H2,(H,21,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -2.59188  SlogP: 2.0126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391636  Sterimol/B1: 3.28764  Sterimol/B2: 3.99537  Sterimol/B3: 4.30556
  Sterimol/B4: 5.2349  Sterimol/L: 20.367 
 
 Surface and Volume Properties
  Accessible surface: 641.592  Positive charged surface: 489.176  Negative charged surface: 152.416  Volume: 354.625
  Hydrophobic surface: 560.976  Hydrophilic surface: 80.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.