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ANALYTICONDISCOVERY-ZINC08295858

 MMsINC code: MMs00039249
Type: Neutral
Formula: C21H26N4O4
SMILES:   O=C1N(c2ccc(cc2)C(=O)C)C(=O)N2C1CN(CC2)C(=O)NC1CCCCC1
InChI:   InChI=1/C21H26N4O4/c1-14(26)15-7-9-17(10-8-15)25-19(27)18-13-23(11-12-24(18)21(25)29)20(28)22-16-5-3-2-4-6-16/h7-10,16,18H,2-6,11-13H2,1H3,(H,22,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -3.59241  SlogP: 2.3843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291935  Sterimol/B1: 3.17902  Sterimol/B2: 3.9686  Sterimol/B3: 4.00754
  Sterimol/B4: 5.88052  Sterimol/L: 21.304 
 
 Surface and Volume Properties
  Accessible surface: 661.053  Positive charged surface: 449.868  Negative charged surface: 211.186  Volume: 370.25
  Hydrophobic surface: 526.856  Hydrophilic surface: 134.197
 
 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.