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IFLAB-ZINC04315230

 MMsINC code: MMs02039298
Type: Ionized
Formula: C20H29N4O2+
SMILES:   O1C(CN(CC1C)C(=O)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C20H28N4O2/c1-14-11-24(12-15(2)26-14)19(25)13-23-9-7-16(8-10-23)20-21-17-5-3-4-6-18(17)22-20/h3-6,14-16H,7-13H2,1-2H3,(H,21,22)/p+1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.478 g/mol  logS: -2.98435  SlogP: 0.961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429118  Sterimol/B1: 2.43312  Sterimol/B2: 3.45268  Sterimol/B3: 3.75396
  Sterimol/B4: 6.45532  Sterimol/L: 20.4162 
 
 Surface and Volume Properties
  Accessible surface: 656.747  Positive charged surface: 480.677  Negative charged surface: 176.071  Volume: 363.25
  Hydrophobic surface: 527.713  Hydrophilic surface: 129.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02039297
IFLAB-ZINC04315230