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PUBCHEM-ZINC06328279

 MMsINC code: MMs03675203
Type: Neutral
Formula: C22H27N5OS
SMILES:   s1c2CC(CCc2c2c1nc(nc2NCc1ccncc1)CN1CCOCC1)C
InChI:   InChI=1/C22H27N5OS/c1-15-2-3-17-18(12-15)29-22-20(17)21(24-13-16-4-6-23-7-5-16)25-19(26-22)14-27-8-10-28-11-9-27/h4-7,15H,2-3,8-14H2,1H3,(H,24,25,26)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=98.4234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.558 g/mol  logS: -4.76893  SlogP: 4.18814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867424  Sterimol/B1: 2.64528  Sterimol/B2: 3.46404  Sterimol/B3: 4.27515
  Sterimol/B4: 10.6764  Sterimol/L: 16.736 
 
 Surface and Volume Properties
  Accessible surface: 695.236  Positive charged surface: 541.214  Negative charged surface: 147.87  Volume: 391.875
  Hydrophobic surface: 599.389  Hydrophilic surface: 95.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03675204
PUBCHEM-ZINC06328279