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CHEMDIV-ZINC02966713

 MMsINC code: MMs00899527
Type: Neutral
Formula: C21H30N2O4
SMILES:   O(CC)c1ccc(cc1OC)CNC(=O)C1N(C2CCCCC2)C(=O)CC1
InChI:   InChI=1/C21H30N2O4/c1-3-27-18-11-9-15(13-19(18)26-2)14-22-21(25)17-10-12-20(24)23(17)16-7-5-4-6-8-16/h9,11,13,16-17H,3-8,10,12,14H2,1-2H3,(H,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.481 g/mol  logS: -3.72923  SlogP: 3.3002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623024  Sterimol/B1: 3.82996  Sterimol/B2: 4.18432  Sterimol/B3: 4.89089
  Sterimol/B4: 6.2993  Sterimol/L: 19.4337 
 
 Surface and Volume Properties
  Accessible surface: 686.458  Positive charged surface: 526.14  Negative charged surface: 160.318  Volume: 374
  Hydrophobic surface: 592.576  Hydrophilic surface: 93.882
 
 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.