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CHEMDIV-ZINC04961755

 MMsINC code: MMs00974608
Type: Ionized
Formula: C21H29N4O3+
SMILES:   O1c2c(cc(cc2)C)-c2n(ncc2C1=O)CC(=O)NCC[NH+](CCCC)CC
InChI:   InChI=1/C21H28N4O3/c1-4-6-10-24(5-2)11-9-22-19(26)14-25-20-16-12-15(3)7-8-18(16)28-21(27)17(20)13-23-25/h7-8,12-13H,4-6,9-11,14H2,1-3H3,(H,22,26)/p+1

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Potential Energy
Epot(MMFF94)=63.2603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.488 g/mol  logS: -4.88181  SlogP: 1.47862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109415  Sterimol/B1: 2.56063  Sterimol/B2: 3.41059  Sterimol/B3: 5.64332
  Sterimol/B4: 9.29341  Sterimol/L: 15.2069 
 
 Surface and Volume Properties
  Accessible surface: 699.563  Positive charged surface: 500.499  Negative charged surface: 199.065  Volume: 387.5
  Hydrophobic surface: 533.57  Hydrophilic surface: 165.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00974607
CHEMDIV-ZINC04961755