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COMGENEX-ZINC06802236

 MMsINC code: MMs01211672
Type: Neutral
Formula: C21H29N5O2S
SMILES:   S(Cc1oc(cc1)C(=O)N1CCCC1)c1nc(cc(n1)N1CCN(CC1)C)CC
InChI:   InChI=1/C21H29N5O2S/c1-3-16-14-19(25-12-10-24(2)11-13-25)23-21(22-16)29-15-17-6-7-18(28-17)20(27)26-8-4-5-9-26/h6-7,14H,3-5,8-13,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=94.9889 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: 0.084355  Sterimol/B1: 2.55173  Sterimol/B2: 3.07869  Sterimol/B3: 7.01166
  Sterimol/B4: 9.44979  Sterimol/L: 20.1437 
 
 Surface and Volume Properties
  Accessible surface: 741.396  Positive charged surface: 567.724  Negative charged surface: 173.671  Volume: 404.375
  Hydrophobic surface: 603.818  Hydrophilic surface: 137.578
 
 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


MMs01211673
COMGENEX-ZINC06802236