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CHEMDIV-ZINC06797135

 MMsINC code: MMs01025623
Type: Neutral
Formula: C22H27N5O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CC(=O)N1CCC(N2CCCCC2)CC1
InChI:   InChI=1/C22H27N5O2/c28-20(25-14-8-17(9-15-25)24-11-2-1-3-12-24)16-27-21-18(6-4-10-23-21)26-13-5-7-19(26)22(27)29/h4-7,10,13,17H,1-3,8-9,11-12,14-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.491 g/mol  logS: -2.24151  SlogP: 2.3094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046576  Sterimol/B1: 2.93392  Sterimol/B2: 3.03204  Sterimol/B3: 4.2149
  Sterimol/B4: 8.20582  Sterimol/L: 18.2415 
 
 Surface and Volume Properties
  Accessible surface: 659.423  Positive charged surface: 463.443  Negative charged surface: 195.98  Volume: 380.5
  Hydrophobic surface: 562.341  Hydrophilic surface: 97.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01025624
CHEMDIV-ZINC06797135