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IBS-ZINC04114989

 MMsINC code: MMs01881057
Type: Neutral
Formula: C23H22N4O4
SMILES:   O(C)c1ccc(cc1)C(=O)C1C(N(CCCn2ccnc2)C(=O)C1=O)c1ncccc1
InChI:   InChI=1/C23H22N4O4/c1-31-17-8-6-16(7-9-17)21(28)19-20(18-5-2-3-10-25-18)27(23(30)22(19)29)13-4-12-26-14-11-24-15-26/h2-3,5-11,14-15,19-20H,4,12-13H2,1H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -3.20044  SlogP: 2.6904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961086  Sterimol/B1: 3.98325  Sterimol/B2: 4.38178  Sterimol/B3: 5.05243
  Sterimol/B4: 8.14043  Sterimol/L: 19.2017 
 
 Surface and Volume Properties
  Accessible surface: 710.89  Positive charged surface: 472.465  Negative charged surface: 238.425  Volume: 395.25
  Hydrophobic surface: 558.722  Hydrophilic surface: 152.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.