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IFLAB-ZINC05258031

 MMsINC code: MMs02087121
Type: Ionized
Formula: C21H28N5O3+
SMILES:   O=C(Nc1ccc(N=Nc2ccccc2)cc1)CC([NH2+]CCC[NH+](C)C)C(=O)[O-]
InChI:   InChI=1/C21H27N5O3/c1-26(2)14-6-13-22-19(21(28)29)15-20(27)23-16-9-11-18(12-10-16)25-24-17-7-4-3-5-8-17/h3-5,7-12,19,22H,6,13-15H2,1-2H3,(H,23,27)(H,28,29)/p+1/b25-24-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -3.4358  SlogP: -0.3529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625245  Sterimol/B1: 2.2212  Sterimol/B2: 4.43688  Sterimol/B3: 4.79708
  Sterimol/B4: 9.57846  Sterimol/L: 19.2569 
 
 Surface and Volume Properties
  Accessible surface: 719.844  Positive charged surface: 487.779  Negative charged surface: 232.065  Volume: 397.125
  Hydrophobic surface: 541.96  Hydrophilic surface: 177.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 2
  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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Parent related molecule:


MMs02087120
IFLAB-ZINC05258031