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NANOSIN-ZINC01952551

 MMsINC code: MMs02200553
Type: Neutral
Formula: C22H28N4O4
SMILES:   O(C)c1cc(ccc1OC)C(=O)NCC(=O)N\N=C\c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C22H28N4O4/c1-5-26(6-2)18-10-7-16(8-11-18)14-24-25-21(27)15-23-22(28)17-9-12-19(29-3)20(13-17)30-4/h7-14H,5-6,15H2,1-4H3,(H,23,28)(H,25,27)/b24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -4.39331  SlogP: 2.4301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010643  Sterimol/B1: 2.03236  Sterimol/B2: 3.09628  Sterimol/B3: 4.69597
  Sterimol/B4: 7.34223  Sterimol/L: 23.779 
 
 Surface and Volume Properties
  Accessible surface: 772.103  Positive charged surface: 552.248  Negative charged surface: 219.855  Volume: 405.875
  Hydrophobic surface: 560.134  Hydrophilic surface: 211.969
 
 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: no related molecules available.