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MAYBRIDGE-ZINC00152381

 MMsINC code: MMs02142066
Type: Ionized
Formula: C16H23N4O+
SMILES:   O(C)c1ccc(cc1)-c1n[nH]cc1C[NH+]1CCN(CC1)C
InChI:   InChI=1/C16H22N4O/c1-19-7-9-20(10-8-19)12-14-11-17-18-16(14)13-3-5-15(21-2)6-4-13/h3-6,11H,7-10,12H2,1-2H3,(H,17,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.387 g/mol  logS: -2.16027  SlogP: 0.682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215791  Sterimol/B1: 2.25424  Sterimol/B2: 3.37816  Sterimol/B3: 4.57908
  Sterimol/B4: 9.86377  Sterimol/L: 12.8082 
 
 Surface and Volume Properties
  Accessible surface: 541.558  Positive charged surface: 444.398  Negative charged surface: 97.16  Volume: 298.25
  Hydrophobic surface: 432.749  Hydrophilic surface: 108.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02142065
MAYBRIDGE-ZINC00152381