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ANALYTICONDISCOVERY-ZINC04260217

 MMsINC code: MMs00034315
Type: Neutral
Formula: C21H28N4O4
SMILES:   Oc1ccc(cc1)CC1NC(=O)C2N(CCN(C2)C(=O)NC2CCCCC2)C1=O
InChI:   InChI=1/C21H28N4O4/c26-16-8-6-14(7-9-16)12-17-20(28)25-11-10-24(13-18(25)19(27)23-17)21(29)22-15-4-2-1-3-5-15/h6-9,15,17-18,26H,1-5,10-13H2,(H,22,29)(H,23,27)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.479 g/mol  logS: -2.97373  SlogP: 0.98817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564702  Sterimol/B1: 3.07005  Sterimol/B2: 3.4954  Sterimol/B3: 4.85891
  Sterimol/B4: 7.16051  Sterimol/L: 18.86 
 
 Surface and Volume Properties
  Accessible surface: 665.686  Positive charged surface: 473.899  Negative charged surface: 191.786  Volume: 376.75
  Hydrophobic surface: 503.419  Hydrophilic surface: 162.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.