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CHEMDIV-ZINC06900274

 MMsINC code: MMs01058651
Type: Neutral
Formula: C21H29N5O2S
SMILES:   S(C)c1nc(C)c(cn1)C(=O)NCCCN1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C21H29N5O2S/c1-16-19(15-23-21(24-16)29-3)20(27)22-9-4-10-25-11-13-26(14-12-25)17-5-7-18(28-2)8-6-17/h5-8,15H,4,9-14H2,1-3H3,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.562 g/mol  logS: -4.39103  SlogP: 2.45762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248165  Sterimol/B1: 2.27337  Sterimol/B2: 3.36286  Sterimol/B3: 3.8706
  Sterimol/B4: 8.70001  Sterimol/L: 23.4184 
 
 Surface and Volume Properties
  Accessible surface: 740.542  Positive charged surface: 547.882  Negative charged surface: 192.66  Volume: 403.125
  Hydrophobic surface: 613.983  Hydrophilic surface: 126.559
 
 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


MMs01058652
CHEMDIV-ZINC06900274