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NANOSIN-ZINC04763291

 MMsINC code: MMs02212501
Type: Neutral
Formula: C23H28N4O2
SMILES:   O=C(N\N=C\c1ccccc1)CCCCCCCC(=O)N\N=C\c1ccccc1
InChI:   InChI=1/C23H28N4O2/c28-22(26-24-18-20-12-6-4-7-13-20)16-10-2-1-3-11-17-23(29)27-25-19-21-14-8-5-9-15-21/h4-9,12-15,18-19H,1-3,10-11,16-17H2,(H,26,28)(H,27,29)/b24-18+,25-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -5.663  SlogP: 4.0177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00315942  Sterimol/B1: 2.3739  Sterimol/B2: 2.37675  Sterimol/B3: 3.14287
  Sterimol/B4: 5.13762  Sterimol/L: 29.1775 
 
 Surface and Volume Properties
  Accessible surface: 802.316  Positive charged surface: 531.99  Negative charged surface: 270.326  Volume: 407
  Hydrophobic surface: 638.496  Hydrophilic surface: 163.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.