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CHEMDIV-ZINC00245685

 MMsINC code: MMs00845690
Type: Neutral
Formula: C17H27N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCC)CN1CC(CCC1)C)C
InChI:   InChI=1/C17H27N5O2/c1-5-8-22-13(11-21-9-6-7-12(2)10-21)18-15-14(22)16(23)20(4)17(24)19(15)3/h12H,5-11H2,1-4H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.94228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.436 g/mol  logS: -1.8765  SlogP: 2.6996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120168  Sterimol/B1: 2.1636  Sterimol/B2: 3.03347  Sterimol/B3: 5.03817
  Sterimol/B4: 9.92463  Sterimol/L: 15.7893 
 
 Surface and Volume Properties
  Accessible surface: 593.048  Positive charged surface: 475.637  Negative charged surface: 117.41  Volume: 330.5
  Hydrophobic surface: 456.063  Hydrophilic surface: 136.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00845691
CHEMDIV-ZINC00245685