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NCID-ZINC01718470

 MMsINC code: MMs02343818
Type: Neutral
Formula: C14H23N5
SMILES:   n1cnc2n(ncc2c1NC(CC(C)(C)C)(C)C)C
InChI:   InChI=1/C14H23N5/c1-13(2,3)8-14(4,5)18-11-10-7-17-19(6)12(10)16-9-15-11/h7,9H,8H2,1-6H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.373 g/mol  logS: -4.06575  SlogP: 3.3492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118587  Sterimol/B1: 2.42924  Sterimol/B2: 3.28037  Sterimol/B3: 4.27179
  Sterimol/B4: 6.65328  Sterimol/L: 13.8174 
 
 Surface and Volume Properties
  Accessible surface: 486.257  Positive charged surface: 370.362  Negative charged surface: 111.387  Volume: 267.75
  Hydrophobic surface: 346.08  Hydrophilic surface: 140.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.