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ANALYTICONDISCOVERY-ZINC04260082

 MMsINC code: MMs00034230
Type: Neutral
Formula: C21H27N3O4
SMILES:   O(C)c1ccc(cc1)CC1NC(=O)C2N(CCN(C2)C(=O)C2CCCC2)C1=O
InChI:   InChI=1/C21H27N3O4/c1-28-16-8-6-14(7-9-16)12-17-21(27)24-11-10-23(13-18(24)19(25)22-17)20(26)15-4-2-3-5-15/h6-9,15,17-18H,2-5,10-13H2,1H3,(H,22,25)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -3.413  SlogP: 0.96567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562572  Sterimol/B1: 2.59716  Sterimol/B2: 2.78323  Sterimol/B3: 4.80215
  Sterimol/B4: 7.5439  Sterimol/L: 19.1089 
 
 Surface and Volume Properties
  Accessible surface: 642.347  Positive charged surface: 466.194  Negative charged surface: 176.153  Volume: 368.125
  Hydrophobic surface: 530.056  Hydrophilic surface: 112.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.