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NIH-ZINC04326436

 MMsINC code: MMs02534208
Type: Neutral
Formula: C23H27N5O4
SMILES:   O(C)c1cc2c([nH]c(C(OCC)=O)c2NC(=O)CN2CCN(CC2)c2ncccc2)cc1
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.5 g/mol  logS: -3.61071  SlogP: 2.5089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599316  Sterimol/B1: 2.5075  Sterimol/B2: 3.63445  Sterimol/B3: 5.08289
  Sterimol/B4: 11.1493  Sterimol/L: 20.6511 
 
 Surface and Volume Properties
  Accessible surface: 750.126  Positive charged surface: 570.589  Negative charged surface: 174.922  Volume: 415
  Hydrophobic surface: 612.396  Hydrophilic surface: 137.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02534209
NIH-ZINC04326436