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CHEMBRIDGE-ZINC04699828

 MMsINC code: MMs00777747
Type: Ionized
Formula: C25H33N2O2+
SMILES:   O1CCCC1CNC(=O)c1ccc(cc1)C[NH+]1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C25H32N2O2/c28-25(26-18-24-7-4-16-29-24)23-10-8-22(9-11-23)19-27-14-12-21(13-15-27)17-20-5-2-1-3-6-20/h1-3,5-6,8-11,21,24H,4,7,12-19H2,(H,26,28)/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.551 g/mol  logS: -4.84462  SlogP: 2.89937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534474  Sterimol/B1: 2.98273  Sterimol/B2: 4.28959  Sterimol/B3: 4.44089
  Sterimol/B4: 7.73687  Sterimol/L: 22.3547 
 
 Surface and Volume Properties
  Accessible surface: 736.258  Positive charged surface: 539.869  Negative charged surface: 196.389  Volume: 417.375
  Hydrophobic surface: 662.293  Hydrophilic surface: 73.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00777746
CHEMBRIDGE-ZINC04699828