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NIH-ZINC04326436

 MMsINC code: MMs02534209
Type: Ionized
Formula: C23H28N5O4+
SMILES:   O(C)c1cc2c([nH]c(C(OCC)=O)c2NC(=O)C[NH+]2CCN(CC2)c2ncccc2)cc
1
InChI:   InChI=1/C23H27N5O4/c1-3-32-23(30)22-21(17-14-16(31-2)7-8-18(17)25-22)26-20(29)15-27-10-12-28(13-11-27)19-6-4-5-9-24-19/h4-9,14,25H,3,10-13,15H2,1-2H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.508 g/mol  logS: -3.58632  SlogP: 1.0918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634178  Sterimol/B1: 2.57197  Sterimol/B2: 4.05987  Sterimol/B3: 4.77574
  Sterimol/B4: 13.6022  Sterimol/L: 19.1084 
 
 Surface and Volume Properties
  Accessible surface: 764.755  Positive charged surface: 572.882  Negative charged surface: 187.025  Volume: 422.75
  Hydrophobic surface: 603.35  Hydrophilic surface: 161.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02534208
NIH-ZINC04326436