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NIH-ZINC04057301

 MMsINC code: MMs02529782
Type: Neutral
Formula: C26H33N5O3
SMILES:   O(C)c1cc(Nc2nc3c(cccc3)c(c2)C(=O)NCCCN2CCN(CC2)C)ccc1OC
InChI:   InChI=1/C26H33N5O3/c1-30-13-15-31(16-14-30)12-6-11-27-26(32)21-18-25(29-22-8-5-4-7-20(21)22)28-19-9-10-23(33-2)24(17-19)34-3/h4-5,7-10,17-18H,6,11-16H2,1-3H3,(H,27,32)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.582 g/mol  logS: -4.29828  SlogP: 3.3629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292558  Sterimol/B1: 3.18634  Sterimol/B2: 4.14513  Sterimol/B3: 4.87326
  Sterimol/B4: 10.715  Sterimol/L: 23.1788 
 
 Surface and Volume Properties
  Accessible surface: 815.492  Positive charged surface: 652.378  Negative charged surface: 158.12  Volume: 458.875
  Hydrophobic surface: 722.395  Hydrophilic surface: 93.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs02529783
NIH-ZINC04057301