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NCID-ZINC01657857

 MMsINC code: MMs02295936
Type: Ionized
Formula: C12H25N4O2+
SMILES:   O=CN(CCN1CC[NH+](CC1)CCN(C=O)C)C
InChI:   InChI=1/C12H24N4O2/c1-13(11-17)3-5-15-7-9-16(10-8-15)6-4-14(2)12-18/h11-12H,3-10H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=58.4324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.358 g/mol  logS: 0.56351  SlogP: -2.6367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630869  Sterimol/B1: 2.2494  Sterimol/B2: 2.80608  Sterimol/B3: 4.71585
  Sterimol/B4: 4.89178  Sterimol/L: 18.0305 
 
 Surface and Volume Properties
  Accessible surface: 532.141  Positive charged surface: 463.444  Negative charged surface: 68.6964  Volume: 272.5
  Hydrophobic surface: 385.501  Hydrophilic surface: 146.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02295935
NCID-ZINC01657857