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IFLAB-ZINC04330956

 MMsINC code: MMs02042587
Type: Ionized
Formula: C22H34N5O4+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)C(=O)N1CCN(CC1)C(=O)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H33N5O4/c1-17(28)25-8-10-27(11-9-25)22(30)21(29)23-16-20(26-12-14-31-15-13-26)18-4-6-19(7-5-18)24(2)3/h4-7,20H,8-16H2,1-3H3,(H,23,29)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.545 g/mol  logS: -1.91276  SlogP: -1.3888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851523  Sterimol/B1: 2.25236  Sterimol/B2: 4.12699  Sterimol/B3: 5.84069
  Sterimol/B4: 6.54479  Sterimol/L: 21.2097 
 
 Surface and Volume Properties
  Accessible surface: 732.151  Positive charged surface: 597.252  Negative charged surface: 134.899  Volume: 427.625
  Hydrophobic surface: 608.48  Hydrophilic surface: 123.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02042586
IFLAB-ZINC04330956