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KEYORGANICS-ZINC04025401

 MMsINC code: MMs02117489
Type: Ionized
Formula: C17H22N3O+
SMILES:   O=C1NC(=NC(=C1)C)C[NH+]1CCC(CC1)c1ccccc1
InChI:   InChI=1/C17H21N3O/c1-13-11-17(21)19-16(18-13)12-20-9-7-15(8-10-20)14-5-3-2-4-6-14/h2-6,11,15H,7-10,12H2,1H3,(H,18,19,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.383 g/mol  logS: -3.10257  SlogP: 0.881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079113  Sterimol/B1: 2.11064  Sterimol/B2: 3.43018  Sterimol/B3: 4.00741
  Sterimol/B4: 7.02079  Sterimol/L: 16.2178 
 
 Surface and Volume Properties
  Accessible surface: 550.26  Positive charged surface: 377.384  Negative charged surface: 172.876  Volume: 294.75
  Hydrophobic surface: 447.164  Hydrophilic surface: 103.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02117488
KEYORGANICS-ZINC04025401