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PUBCHEM-ZINC06656437

 MMsINC code: MMs03836168
Type: Neutral
Formula: C23H30N4O4
SMILES:   o1cc(nc1C(N)CCC)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCCCC)=O
InChI:   InChI=1/C23H30N4O4/c1-3-5-11-30-23(29)19(12-15-13-25-18-10-7-6-9-16(15)18)26-21(28)20-14-31-22(27-20)17(24)8-4-2/h6-7,9-10,13-14,17,19,25H,3-5,8,11-12,24H2,1-2H3,(H,26,28)/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.517 g/mol  logS: -4.61104  SlogP: 3.73567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613362  Sterimol/B1: 2.51315  Sterimol/B2: 3.56561  Sterimol/B3: 5.28124
  Sterimol/B4: 12.5742  Sterimol/L: 19.4793 
 
 Surface and Volume Properties
  Accessible surface: 791.467  Positive charged surface: 521.602  Negative charged surface: 265.683  Volume: 422.25
  Hydrophobic surface: 571.295  Hydrophilic surface: 220.172
 
 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.