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AURORAFEINCHEMIE-ZINC05443146

 MMsINC code: MMs00475394
Type: Ionized
Formula: C12H23N4O2+
SMILES:   O=C1N(CCN2CC[NH2+]CC2)C(=O)NC1C(C)C
InChI:   InChI=1/C12H22N4O2/c1-9(2)10-11(17)16(12(18)14-10)8-7-15-5-3-13-4-6-15/h9-10,13H,3-8H2,1-2H3,(H,14,18)/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.342 g/mol  logS: -0.55452  SlogP: -1.5582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603051  Sterimol/B1: 3.21822  Sterimol/B2: 3.54651  Sterimol/B3: 4.11991
  Sterimol/B4: 4.51241  Sterimol/L: 15.1856 
 
 Surface and Volume Properties
  Accessible surface: 497.469  Positive charged surface: 398.67  Negative charged surface: 98.7991  Volume: 257
  Hydrophobic surface: 307.17  Hydrophilic surface: 190.299
 
 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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MMs00475393
AURORAFEINCHEMIE-ZINC05443146