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ANALYTICONDISCOVERY-ZINC04260212

 MMsINC code: MMs00034312
Type: Neutral
Formula: C18H24N4O4
SMILES:   Oc1ccc(cc1)CC1NC(=O)C2N(CCN(C2)C(=O)NC(C)C)C1=O
InChI:   InChI=1/C18H24N4O4/c1-11(2)19-18(26)21-7-8-22-15(10-21)16(24)20-14(17(22)25)9-12-3-5-13(23)6-4-12/h3-6,11,14-15,23H,7-10H2,1-2H3,(H,19,26)(H,20,24)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.414 g/mol  logS: -2.15701  SlogP: 0.06387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463035  Sterimol/B1: 1.969  Sterimol/B2: 2.80377  Sterimol/B3: 4.08582
  Sterimol/B4: 7.92482  Sterimol/L: 18.5094 
 
 Surface and Volume Properties
  Accessible surface: 608.371  Positive charged surface: 414.044  Negative charged surface: 194.327  Volume: 339.25
  Hydrophobic surface: 407.077  Hydrophilic surface: 201.294
 
 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.