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COMGENEX-ZINC06802066

 MMsINC code: MMs01211489
Type: Neutral
Formula: C21H29N5OS
SMILES:   S(Cc1ccc(cc1)C(=O)NCC)c1nc(cc(n1)N1CCN(CC1)C)CC
InChI:   InChI=1/C21H29N5OS/c1-4-18-14-19(26-12-10-25(3)11-13-26)24-21(23-18)28-15-16-6-8-17(9-7-16)20(27)22-5-2/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.563 g/mol  logS: -4.95268  SlogP: 3.09917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037047  Sterimol/B1: 2.53871  Sterimol/B2: 2.57288  Sterimol/B3: 5.35066
  Sterimol/B4: 10.1826  Sterimol/L: 22.2296 
 
 Surface and Volume Properties
  Accessible surface: 732.172  Positive charged surface: 537.762  Negative charged surface: 194.41  Volume: 399.25
  Hydrophobic surface: 570.279  Hydrophilic surface: 161.893
 
 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


MMs01211490
COMGENEX-ZINC06802066