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NCID-ZINC05922473

 MMsINC code: MMs02511208
Type: Neutral
Formula: C26H36N4O5
SMILES:   O(C(C)(C)C)C(=O)NCCNCCN(C(=O)NC(Cc1ccccc1)C(OC)=O)c1ccccc1
InChI:   InChI=1/C26H36N4O5/c1-26(2,3)35-25(33)28-16-15-27-17-18-30(21-13-9-6-10-14-21)24(32)29-22(23(31)34-4)19-20-11-7-5-8-12-20/h5-14,22,27H,15-19H2,1-4H3,(H,28,33)(H,29,32)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.597 g/mol  logS: -4.5577  SlogP: 3.10117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160256  Sterimol/B1: 5.45089  Sterimol/B2: 5.78929  Sterimol/B3: 7.51459
  Sterimol/B4: 7.8331  Sterimol/L: 19.3944 
 
 Surface and Volume Properties
  Accessible surface: 866.469  Positive charged surface: 595.056  Negative charged surface: 271.413  Volume: 484.75
  Hydrophobic surface: 701.799  Hydrophilic surface: 164.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02511209
NCID-ZINC05922473