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NCID-ZINC05758913

 MMsINC code: MMs02495067
Type: Ionized
Formula: C24H31N2O+
SMILES:   O=C(NCC(c1ccccc1)c1ccccc1)C1CC2[NH+](CCCC2)C1C
InChI:   InChI=1/C24H30N2O/c1-18-22(16-21-14-8-9-15-26(18)21)24(27)25-17-23(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-7,10-13,18,21-23H,8-9,14-17H2,1H3,(H,25,27)/p+1/t18-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.525 g/mol  logS: -4.29689  SlogP: 2.7805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802448  Sterimol/B1: 2.37054  Sterimol/B2: 3.14229  Sterimol/B3: 5.06967
  Sterimol/B4: 8.89306  Sterimol/L: 17.2767 
 
 Surface and Volume Properties
  Accessible surface: 658.546  Positive charged surface: 461.204  Negative charged surface: 197.342  Volume: 394.125
  Hydrophobic surface: 604.647  Hydrophilic surface: 53.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02495066
NCID-ZINC05758913