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PUBCHEM-ZINC02728053

 MMsINC code: MMs02912643
Type: Neutral
Formula: C23H22N4O4
SMILES:   O=C1N(C(=O)CC1N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C23H22N4O4/c28-20-13-19(22(29)27(20)16-7-5-15(6-8-16)23(30)31)26-11-9-14(10-12-26)21-24-17-3-1-2-4-18(17)25-21/h1-8,14,19H,9-13H2,(H,24,25)(H,30,31)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -4.27417  SlogP: 2.7726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491327  Sterimol/B1: 2.97655  Sterimol/B2: 3.42449  Sterimol/B3: 4.67157
  Sterimol/B4: 7.36354  Sterimol/L: 21.1794 
 
 Surface and Volume Properties
  Accessible surface: 683.406  Positive charged surface: 413.405  Negative charged surface: 270.001  Volume: 382.625
  Hydrophobic surface: 481.198  Hydrophilic surface: 202.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs02912644
PUBCHEM-ZINC02728053