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PUBCHEM-ZINC06592486

 MMsINC code: MMs03811219
Type: Neutral
Formula: C21H26N4O4
SMILES:   o1cc(nc1C(N)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCCCC)=O
InChI:   InChI=1/C21H26N4O4/c1-3-4-9-28-21(27)17(10-14-11-23-16-8-6-5-7-15(14)16)24-19(26)18-12-29-20(25-18)13(2)22/h5-8,11-13,17,23H,3-4,9-10,22H2,1-2H3,(H,24,26)/t13-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -3.89405  SlogP: 2.95547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542749  Sterimol/B1: 3.32892  Sterimol/B2: 3.33492  Sterimol/B3: 3.69694
  Sterimol/B4: 10.4206  Sterimol/L: 18.4451 
 
 Surface and Volume Properties
  Accessible surface: 714.494  Positive charged surface: 480.24  Negative charged surface: 231.705  Volume: 385.5
  Hydrophobic surface: 498.678  Hydrophilic surface: 215.816
 
 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.