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IBS-ZINC05452006

 MMsINC code: MMs01948751
Type: Neutral
Formula: C15H24N4O
SMILES:   O=C(N1CCC2(NCCc3[nH]cnc23)CC1)C(C)(C)C
InChI:   InChI=1/C15H24N4O/c1-14(2,3)13(20)19-8-5-15(6-9-19)12-11(4-7-18-15)16-10-17-12/h10,18H,4-9H2,1-3H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.384 g/mol  logS: -1.45094  SlogP: 1.73067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140486  Sterimol/B1: 3.96652  Sterimol/B2: 4.06287  Sterimol/B3: 4.105
  Sterimol/B4: 5.04126  Sterimol/L: 14.1552 
 
 Surface and Volume Properties
  Accessible surface: 492.189  Positive charged surface: 390.191  Negative charged surface: 101.998  Volume: 278.25
  Hydrophobic surface: 365.279  Hydrophilic surface: 126.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01948752
IBS-ZINC05452006