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CHEMBLOCK-ZINC04593400

 MMsINC code: MMs00559896
Type: Neutral
Formula: C15H26N4O3
SMILES:   O=C1N(CC)C(=O)CC1N1CCN(CC1)CC(=O)NC(C)C
InChI:   InChI=1/C15H26N4O3/c1-4-19-14(21)9-12(15(19)22)18-7-5-17(6-8-18)10-13(20)16-11(2)3/h11-12H,4-10H2,1-3H3,(H,16,20)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.398 g/mol  logS: -1.17401  SlogP: -0.724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769434  Sterimol/B1: 2.49622  Sterimol/B2: 2.74362  Sterimol/B3: 4.8404
  Sterimol/B4: 6.80871  Sterimol/L: 16.7249 
 
 Surface and Volume Properties
  Accessible surface: 574.772  Positive charged surface: 433.41  Negative charged surface: 141.362  Volume: 305
  Hydrophobic surface: 411.283  Hydrophilic surface: 163.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00559897
CHEMBLOCK-ZINC04593400