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ENAMINE-ZINC03886382

 MMsINC code: MMs01527866
Type: Neutral
Formula: C12H22N4O2
SMILES:   O=C1NC(=O)N(CC(C)C)C(N)=C1NCCCC
InChI:   InChI=1/C12H22N4O2/c1-4-5-6-14-9-10(13)16(7-8(2)3)12(18)15-11(9)17/h8,14H,4-7,13H2,1-3H3,(H,15,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.334 g/mol  logS: -1.96062  SlogP: 0.7117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421892  Sterimol/B1: 2.77604  Sterimol/B2: 3.12191  Sterimol/B3: 3.2726
  Sterimol/B4: 5.92121  Sterimol/L: 16.2673 
 
 Surface and Volume Properties
  Accessible surface: 494.722  Positive charged surface: 367.087  Negative charged surface: 127.635  Volume: 251.875
  Hydrophobic surface: 284.029  Hydrophilic surface: 210.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.