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NCID-ZINC01665809

 MMsINC code: MMs02301965
Type: Ionized
Formula: C24H31N2O2+
SMILES:   O1CCN(CC1)C(C([NH+]1CCCCC1)C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H30N2O2/c27-24(21-12-6-2-7-13-21)23(25-14-8-3-9-15-25)22(20-10-4-1-5-11-20)26-16-18-28-19-17-26/h1-2,4-7,10-13,22-23H,3,8-9,14-19H2/p+1/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.524 g/mol  logS: -4.27471  SlogP: 2.4757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298074  Sterimol/B1: 3.57982  Sterimol/B2: 5.02556  Sterimol/B3: 5.90995
  Sterimol/B4: 7.08071  Sterimol/L: 13.2344 
 
 Surface and Volume Properties
  Accessible surface: 628.026  Positive charged surface: 470.61  Negative charged surface: 157.416  Volume: 398.5
  Hydrophobic surface: 591.335  Hydrophilic surface: 36.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02301964
NCID-ZINC01665809