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IBS-ZINC06664577

 MMsINC code: MMs01963759
Type: Neutral
Formula: C22H29N5O3
SMILES:   O(C)c1ccc(cc1)CC(=O)NC(C(=O)N1CCC2(NCCc3[nH]cnc23)CC1)C
InChI:   InChI=1/C22H29N5O3/c1-15(26-19(28)13-16-3-5-17(30-2)6-4-16)21(29)27-11-8-22(9-12-27)20-18(7-10-25-22)23-14-24-20/h3-6,14-15,25H,7-13H2,1-2H3,(H,23,24)(H,26,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -3.2178  SlogP: 1.44054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718678  Sterimol/B1: 2.50929  Sterimol/B2: 2.74552  Sterimol/B3: 5.20278
  Sterimol/B4: 8.12072  Sterimol/L: 20.0281 
 
 Surface and Volume Properties
  Accessible surface: 700.144  Positive charged surface: 539.419  Negative charged surface: 160.725  Volume: 397.375
  Hydrophobic surface: 554.286  Hydrophilic surface: 145.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs01963760
IBS-ZINC06664577