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CHEMDIV-ZINC06799753

 MMsINC code: MMs01028236
Type: Ionized
Formula: C19H30N5O2+
SMILES:   O=C1N(N=Cn2c1ccc2)C(C(=O)NCCC[NH+](C)C1CCCCC1)C
InChI:   InChI=1/C19H29N5O2/c1-15(24-19(26)17-10-6-13-23(17)14-21-24)18(25)20-11-7-12-22(2)16-8-4-3-5-9-16/h6,10,13-16H,3-5,7-9,11-12H2,1-2H3,(H,20,25)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.482 g/mol  logS: -2.60048  SlogP: 0.4775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042515  Sterimol/B1: 2.12514  Sterimol/B2: 3.37144  Sterimol/B3: 4.05146
  Sterimol/B4: 8.31903  Sterimol/L: 19.7917 
 
 Surface and Volume Properties
  Accessible surface: 667.461  Positive charged surface: 498.224  Negative charged surface: 169.237  Volume: 366.75
  Hydrophobic surface: 501.343  Hydrophilic surface: 166.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs01028235
CHEMDIV-ZINC06799753