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PUBCHEM-ZINC05139268

 MMsINC code: MMs03211250
Type: Neutral
Formula: C20H29N5
SMILES:   n1cc(c2n(c3c(c2c1NCCCCN(CC)CC)cncc3)C)C
InChI:   InChI=1/C20H29N5/c1-5-25(6-2)12-8-7-10-22-20-18-16-14-21-11-9-17(16)24(4)19(18)15(3)13-23-20/h9,11,13-14H,5-8,10,12H2,1-4H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.487 g/mol  logS: -2.12323  SlogP: 4.32302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329278  Sterimol/B1: 2.4399  Sterimol/B2: 3.69012  Sterimol/B3: 5.01902
  Sterimol/B4: 7.89601  Sterimol/L: 18.2088 
 
 Surface and Volume Properties
  Accessible surface: 655.411  Positive charged surface: 514.499  Negative charged surface: 129.92  Volume: 358.5
  Hydrophobic surface: 571.706  Hydrophilic surface: 83.705
 
 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


MMs03211251
PUBCHEM-ZINC05139268