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PUBCHEM-ZINC05096566

 MMsINC code: MMs03199657
Type: Neutral
Formula: C23H34N4O3
SMILES:   O(CCN(Cc1n(ccc1)C)C(=O)CN(C(CC)C)C(=O)NCc1ccccc1)C
InChI:   InChI=1/C23H34N4O3/c1-5-19(2)27(23(29)24-16-20-10-7-6-8-11-20)18-22(28)26(14-15-30-4)17-21-12-9-13-25(21)3/h6-13,19H,5,14-18H2,1-4H3,(H,24,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.55 g/mol  logS: -2.5897  SlogP: 3.9024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951616  Sterimol/B1: 2.23651  Sterimol/B2: 2.49747  Sterimol/B3: 5.42551
  Sterimol/B4: 10.1357  Sterimol/L: 17.6468 
 
 Surface and Volume Properties
  Accessible surface: 732.177  Positive charged surface: 524.984  Negative charged surface: 207.193  Volume: 430.375
  Hydrophobic surface: 633.246  Hydrophilic surface: 98.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.