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NCID-ZINC01572069

 MMsINC code: MMs02231940
Type: Ionized
Formula: C12H20N3O3+
SMILES:   O=C1NC(=O)NC12CC1[NH+](C(C2)CCC1)CCO
InChI:   InChI=1/C12H19N3O3/c16-5-4-15-8-2-1-3-9(15)7-12(6-8)10(17)13-11(18)14-12/h8-9,16H,1-7H2,(H2,13,14,17,18)/p+1/t8-,9+,12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.31 g/mol  logS: -1.11797  SlogP: -1.8433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24098  Sterimol/B1: 2.50162  Sterimol/B2: 3.54912  Sterimol/B3: 3.82944
  Sterimol/B4: 6.36074  Sterimol/L: 12.6504 
 
 Surface and Volume Properties
  Accessible surface: 432.445  Positive charged surface: 335.827  Negative charged surface: 96.618  Volume: 238.375
  Hydrophobic surface: 251.396  Hydrophilic surface: 181.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02231939
NCID-ZINC01572069