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NCID-ZINC05062997

 MMsINC code: MMs02434778
Type: Ionized
Formula: C24H36N3O+
SMILES:   O=C(N(CCCC)CCCC)C1CC2C([NH+](C1)C)Cc1c3c2cccc3[nH]c1
InChI:   InChI=1/C24H35N3O/c1-4-6-11-27(12-7-5-2)24(28)18-13-20-19-9-8-10-21-23(19)17(15-25-21)14-22(20)26(3)16-18/h8-10,15,18,20,22,25H,4-7,11-14,16H2,1-3H3/p+1/t18-,20+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.572 g/mol  logS: -3.90381  SlogP: 3.13957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257888  Sterimol/B1: 2.33427  Sterimol/B2: 3.88524  Sterimol/B3: 6.97991
  Sterimol/B4: 10.1769  Sterimol/L: 16.6195 
 
 Surface and Volume Properties
  Accessible surface: 691.215  Positive charged surface: 525.806  Negative charged surface: 161.267  Volume: 415.125
  Hydrophobic surface: 557.564  Hydrophilic surface: 133.651
 
 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:


MMs02434777
NCID-ZINC05062997