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ANALYTICONDISCOVERY-ZINC04270964

 MMsINC code: MMs00035220
Type: Neutral
Formula: C21H24N4O4
SMILES:   O(C)c1ccc(cc1)CC1NC(=O)C2N(CCN(C2)C(=O)c2n(ccc2)C)C1=O
InChI:   InChI=1/C21H24N4O4/c1-23-9-3-4-17(23)21(28)24-10-11-25-18(13-24)19(26)22-16(20(25)27)12-14-5-7-15(29-2)8-6-14/h3-9,16,18H,10-13H2,1-2H3,(H,22,26)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.447 g/mol  logS: -2.33175  SlogP: 0.78697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335553  Sterimol/B1: 2.19333  Sterimol/B2: 2.40123  Sterimol/B3: 4.4244
  Sterimol/B4: 6.9742  Sterimol/L: 20.625 
 
 Surface and Volume Properties
  Accessible surface: 642.554  Positive charged surface: 435.341  Negative charged surface: 207.213  Volume: 368.25
  Hydrophobic surface: 487.933  Hydrophilic surface: 154.621
 
 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.