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PUBCHEM-ZINC01842846

 MMsINC code: MMs02822326
Type: Ionized
Formula: C17H26N5O2+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1ccccc1-c1nnc(NN)cc1
InChI:   InChI=1/C17H25N5O2/c1-17(2,3)19-10-12(23)11-24-15-7-5-4-6-13(15)14-8-9-16(20-18)22-21-14/h4-9,12,19,23H,10-11,18H2,1-3H3,(H,20,22)/p+1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=101.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.428 g/mol  logS: -3.09883  SlogP: 0.5308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480422  Sterimol/B1: 2.4258  Sterimol/B2: 4.78272  Sterimol/B3: 6.60612
  Sterimol/B4: 7.11259  Sterimol/L: 15.7645 
 
 Surface and Volume Properties
  Accessible surface: 636.064  Positive charged surface: 428.462  Negative charged surface: 203.821  Volume: 337.5
  Hydrophobic surface: 410.224  Hydrophilic surface: 225.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02822325
PUBCHEM-ZINC01842846