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NIH-ZINC04400310

 MMsINC code: MMs02535406
Type: Neutral
Formula: C26H33N5O5
SMILES:   O(C)c1ccc(OC)cc1C(N(C(=O)Cn1nnc2c1cccc2)CCOC)C(=O)NC1CCCC1
InChI:   InChI=1/C26H33N5O5/c1-34-15-14-30(24(32)17-31-22-11-7-6-10-21(22)28-29-31)25(26(33)27-18-8-4-5-9-18)20-16-19(35-2)12-13-23(20)36-3/h6-7,10-13,16,18,25H,4-5,8-9,14-15,17H2,1-3H3,(H,27,33)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.58 g/mol  logS: -4.25704  SlogP: 3.0855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248341  Sterimol/B1: 2.05703  Sterimol/B2: 3.64534  Sterimol/B3: 6.3327
  Sterimol/B4: 11.7821  Sterimol/L: 16.6453 
 
 Surface and Volume Properties
  Accessible surface: 755.919  Positive charged surface: 559.083  Negative charged surface: 196.836  Volume: 472.375
  Hydrophobic surface: 677.781  Hydrophilic surface: 78.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.