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PUBCHEM-ZINC06045246

 MMsINC code: MMs03511738
Type: Neutral
Formula: C20H24N4O4
SMILES:   O1CCN(CC1)c1ccc(NC(=O)C(NC(=O)Cc2ccncc2)CO)cc1
InChI:   InChI=1/C20H24N4O4/c25-14-18(23-19(26)13-15-5-7-21-8-6-15)20(27)22-16-1-3-17(4-2-16)24-9-11-28-12-10-24/h1-8,18,25H,9-14H2,(H,22,27)(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.436 g/mol  logS: -2.34712  SlogP: 0.57647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225418  Sterimol/B1: 2.9708  Sterimol/B2: 3.48525  Sterimol/B3: 4.01888
  Sterimol/B4: 5.75647  Sterimol/L: 21.1427 
 
 Surface and Volume Properties
  Accessible surface: 679.149  Positive charged surface: 517.783  Negative charged surface: 161.366  Volume: 365.375
  Hydrophobic surface: 524.734  Hydrophilic surface: 154.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.