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PUBCHEM-ZINC02548460

 MMsINC code: MMs02899262
Type: Neutral
Formula: C19H29N5O
SMILES:   O1CCN(CC1)CCCNc1nc(nc2c1cccc2)CCN(C)C
InChI:   InChI=1/C19H29N5O/c1-23(2)11-8-18-21-17-7-4-3-6-16(17)19(22-18)20-9-5-10-24-12-14-25-15-13-24/h3-4,6-7H,5,8-15H2,1-2H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.475 g/mol  logS: -2.39802  SlogP: 1.86807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380182  Sterimol/B1: 2.246  Sterimol/B2: 2.70892  Sterimol/B3: 4.24886
  Sterimol/B4: 10.9207  Sterimol/L: 16.9542 
 
 Surface and Volume Properties
  Accessible surface: 669.613  Positive charged surface: 555.579  Negative charged surface: 108.465  Volume: 358.125
  Hydrophobic surface: 609.012  Hydrophilic surface: 60.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02899263
PUBCHEM-ZINC02548460