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COMGENEX-ZINC06704470

 MMsINC code: MMs01189052
Type: Ionized
Formula: C24H32N3O+
SMILES:   O=C(NCC[NH+](C)C)CC(c1cc(ccc1)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C24H31N3O/c1-5-27-17-22(20-11-6-7-12-23(20)27)21(19-10-8-9-18(2)15-19)16-24(28)25-13-14-26(3)4/h6-12,15,17,21H,5,13-14,16H2,1-4H3,(H,25,28)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.54 g/mol  logS: -3.9754  SlogP: 3.01872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135277  Sterimol/B1: 2.97482  Sterimol/B2: 3.61576  Sterimol/B3: 6.6502
  Sterimol/B4: 8.56661  Sterimol/L: 17.6735 
 
 Surface and Volume Properties
  Accessible surface: 708.346  Positive charged surface: 518.156  Negative charged surface: 185.888  Volume: 412
  Hydrophobic surface: 588.058  Hydrophilic surface: 120.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01189051
COMGENEX-ZINC06704470