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COMGENEX-ZINC06834466

 MMsINC code: MMs01213554
Type: Neutral
Formula: C22H31N5OS
SMILES:   s1nc(nc1N1CCC(CC1)C(=O)NCCN1CCCC1)Cc1ccc(cc1)C
InChI:   InChI=1/C22H31N5OS/c1-17-4-6-18(7-5-17)16-20-24-22(29-25-20)27-13-8-19(9-14-27)21(28)23-10-15-26-11-2-3-12-26/h4-7,19H,2-3,8-16H2,1H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.59 g/mol  logS: -4.29087  SlogP: 2.86569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279216  Sterimol/B1: 2.11954  Sterimol/B2: 2.52058  Sterimol/B3: 4.86218
  Sterimol/B4: 9.48293  Sterimol/L: 21.0479 
 
 Surface and Volume Properties
  Accessible surface: 751.169  Positive charged surface: 578.661  Negative charged surface: 172.507  Volume: 412.5
  Hydrophobic surface: 661.845  Hydrophilic surface: 89.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01213555
COMGENEX-ZINC06834466