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COMGENEX-ZINC06802247

 MMsINC code: MMs01211684
Type: Neutral
Formula: C21H29N5O2S
SMILES:   S(Cc1ccc(cc1)C(=O)NCCN(C)C)c1nc(cc(n1)N1CCOCC1)C
InChI:   InChI=1/C21H29N5O2S/c1-16-14-19(26-10-12-28-13-11-26)24-21(23-16)29-15-17-4-6-18(7-5-17)20(27)22-8-9-25(2)3/h4-7,14H,8-13,15H2,1-3H3,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.562 g/mol  logS: -4.56634  SlogP: 2.47172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321231  Sterimol/B1: 2.06377  Sterimol/B2: 2.85607  Sterimol/B3: 5.46992
  Sterimol/B4: 9.45688  Sterimol/L: 23.6113 
 
 Surface and Volume Properties
  Accessible surface: 759.674  Positive charged surface: 576.957  Negative charged surface: 182.717  Volume: 406.875
  Hydrophobic surface: 627.054  Hydrophilic surface: 132.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01211685
COMGENEX-ZINC06802247