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NANOSIN-ZINC01497199

 MMsINC code: MMs02193964
Type: Neutral
Formula: C21H25N2O2+
SMILES:   O(CC)c1ccc(cc1)C1(O)[N+](=C2N(CCC2)C1C)c1ccccc1
InChI:   InChI=1/C21H25N2O2/c1-3-25-19-13-11-17(12-14-19)21(24)16(2)22-15-7-10-20(22)23(21)18-8-5-4-6-9-18/h4-6,8-9,11-14,16,24H,3,7,10,15H2,1-2H3/q+1/t16-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.443 g/mol  logS: -4.15286  SlogP: 3.7825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194049  Sterimol/B1: 2.49716  Sterimol/B2: 5.19148  Sterimol/B3: 5.83648
  Sterimol/B4: 7.145  Sterimol/L: 15.2565 
 
 Surface and Volume Properties
  Accessible surface: 588.117  Positive charged surface: 411.275  Negative charged surface: 176.842  Volume: 340.875
  Hydrophobic surface: 499.729  Hydrophilic surface: 88.388
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.