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PUBCHEM-ZINC06815606

 MMsINC code: MMs03866153
Type: Neutral
Formula: C23H28N4O2
SMILES:   O=C(NC1CCCC1)c1cccnc1Nc1ccc(cc1)C(=O)NC1CCCC1
InChI:   InChI=1/C23H28N4O2/c28-22(26-17-6-1-2-7-17)16-11-13-19(14-12-16)25-21-20(10-5-15-24-21)23(29)27-18-8-3-4-9-18/h5,10-15,17-18H,1-4,6-9H2,(H,24,25)(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -4.26242  SlogP: 4.17  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329006  Sterimol/B1: 2.51959  Sterimol/B2: 2.65655  Sterimol/B3: 4.46557
  Sterimol/B4: 7.84782  Sterimol/L: 21.6591 
 
 Surface and Volume Properties
  Accessible surface: 706.351  Positive charged surface: 497.278  Negative charged surface: 209.074  Volume: 389.875
  Hydrophobic surface: 631.163  Hydrophilic surface: 75.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.