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CHEMDIV-ZINC06900300

 MMsINC code: MMs01058672
Type: Neutral
Formula: C22H31N5O2S
SMILES:   S(C)c1nc(CC)c(cn1)C(=O)NCCCN1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C22H31N5O2S/c1-4-20-19(16-24-22(25-20)30-3)21(28)23-10-5-11-26-12-14-27(15-13-26)17-6-8-18(29-2)9-7-17/h6-9,16H,4-5,10-15H2,1-3H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.589 g/mol  logS: -4.5928  SlogP: 2.71157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267819  Sterimol/B1: 2.53945  Sterimol/B2: 2.88596  Sterimol/B3: 4.20138
  Sterimol/B4: 9.30946  Sterimol/L: 23.4063 
 
 Surface and Volume Properties
  Accessible surface: 765.256  Positive charged surface: 570.855  Negative charged surface: 194.402  Volume: 421.125
  Hydrophobic surface: 625.297  Hydrophilic surface: 139.959
 
 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


MMs01058673
CHEMDIV-ZINC06900300