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NANOSIN-ZINC01994110

 MMsINC code: MMs02201132
Type: Neutral
Formula: C26H27N2O2+
SMILES:   O(C)c1ccc([N+]2=C3N(CC2(O)c2ccccc2)C(CCC3)c2ccccc2)cc1
InChI:   InChI=1/C26H27N2O2/c1-30-23-17-15-22(16-18-23)28-25-14-8-13-24(20-9-4-2-5-10-20)27(25)19-26(28,29)21-11-6-3-7-12-21/h2-7,9-12,15-18,24,29H,8,13-14,19H2,1H3/q+1/t24-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.514 g/mol  logS: -5.46811  SlogP: 5.2308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147959  Sterimol/B1: 3.13366  Sterimol/B2: 4.263  Sterimol/B3: 5.50909
  Sterimol/B4: 8.52713  Sterimol/L: 17.7175 
 
 Surface and Volume Properties
  Accessible surface: 661.742  Positive charged surface: 446.701  Negative charged surface: 215.041  Volume: 403.875
  Hydrophobic surface: 619.702  Hydrophilic surface: 42.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.