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PUBCHEM-ZINC04556677

 MMsINC code: MMs03133588
Type: Neutral
Formula: C12H25N3O3
SMILES:   OC(=O)C(NC(=O)C(N)CCCCN)CC(C)C
InChI:   InChI=1/C12H25N3O3/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.35 g/mol  logS: -1.3064  SlogP: 0.0582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746774  Sterimol/B1: 2.36035  Sterimol/B2: 2.55493  Sterimol/B3: 4.16372
  Sterimol/B4: 7.84992  Sterimol/L: 14.8988 
 
 Surface and Volume Properties
  Accessible surface: 535.499  Positive charged surface: 392.052  Negative charged surface: 143.447  Volume: 265.25
  Hydrophobic surface: 257.675  Hydrophilic surface: 277.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03133589
PUBCHEM-ZINC04556677