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NCID-ZINC04830522

 MMsINC code: MMs02410728
Type: Neutral
Formula: C21H30N2O6
SMILES:   O(C(=O)C(NC(=O)c1ccc(N(CCC(=O)C)C)cc1)CCC(OCC)=O)CC
InChI:   InChI=1/C21H30N2O6/c1-5-28-19(25)12-11-18(21(27)29-6-2)22-20(26)16-7-9-17(10-8-16)23(4)14-13-15(3)24/h7-10,18H,5-6,11-14H2,1-4H3,(H,22,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.479 g/mol  logS: -3.2335  SlogP: 2.1067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121561  Sterimol/B1: 2.2128  Sterimol/B2: 4.29409  Sterimol/B3: 5.99535
  Sterimol/B4: 13.0305  Sterimol/L: 17.3047 
 
 Surface and Volume Properties
  Accessible surface: 769.07  Positive charged surface: 532.13  Negative charged surface: 236.941  Volume: 402.75
  Hydrophobic surface: 576.207  Hydrophilic surface: 192.863
 
 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.