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NANOSIN-ZINC03173094

 MMsINC code: MMs02202903
Type: Neutral
Formula: C20H24N2O4
SMILES:   O(C(C(=O)NCCNC(=O)C(Oc1ccccc1)C)C)c1ccccc1
InChI:   InChI=1/C20H24N2O4/c1-15(25-17-9-5-3-6-10-17)19(23)21-13-14-22-20(24)16(2)26-18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,21,23)(H,22,24)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -4.27954  SlogP: 2.1538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326535  Sterimol/B1: 2.32385  Sterimol/B2: 3.21008  Sterimol/B3: 4.8065
  Sterimol/B4: 5.10077  Sterimol/L: 22.8067 
 
 Surface and Volume Properties
  Accessible surface: 676.788  Positive charged surface: 414.077  Negative charged surface: 262.711  Volume: 356.875
  Hydrophobic surface: 536.545  Hydrophilic surface: 140.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.