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IFLAB-ZINC04330574

 MMsINC code: MMs02042427
Type: Ionized
Formula: C22H35N4O2+
SMILES:   O=C(NC1CCCCC1)C(=O)NCC([NH+]1CCCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H34N4O2/c1-25(2)19-12-10-17(11-13-19)20(26-14-6-7-15-26)16-23-21(27)22(28)24-18-8-4-3-5-9-18/h10-13,18,20H,3-9,14-16H2,1-2H3,(H,23,27)(H,24,28)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -3.52801  SlogP: 1.133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055843  Sterimol/B1: 2.31758  Sterimol/B2: 3.3842  Sterimol/B3: 5.33089
  Sterimol/B4: 6.66942  Sterimol/L: 21.3479 
 
 Surface and Volume Properties
  Accessible surface: 706.155  Positive charged surface: 588.359  Negative charged surface: 117.797  Volume: 408.25
  Hydrophobic surface: 617.823  Hydrophilic surface: 88.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02042426
IFLAB-ZINC04330574