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COMGENEX-ZINC06802155

 MMsINC code: MMs01211583
Type: Neutral
Formula: C21H29N5O2S
SMILES:   S(Cc1oc(cc1)C(=O)N1CCN(CC1)C)c1nc(cc(n1)N1CCCC1)CC
InChI:   InChI=1/C21H29N5O2S/c1-3-16-14-19(25-8-4-5-9-25)23-21(22-16)29-15-17-6-7-18(28-17)20(27)26-12-10-24(2)11-13-26/h6-7,14H,3-5,8-13,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=115.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.562 g/mol  logS: -4.97635  SlogP: 3.17847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135082  Sterimol/B1: 2.56762  Sterimol/B2: 5.21365  Sterimol/B3: 5.56728
  Sterimol/B4: 9.01723  Sterimol/L: 18.7377 
 
 Surface and Volume Properties
  Accessible surface: 738.04  Positive charged surface: 560.924  Negative charged surface: 177.116  Volume: 402.875
  Hydrophobic surface: 594.138  Hydrophilic surface: 143.902
 
 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


MMs01211584
COMGENEX-ZINC06802155