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COMGENEX-ZINC04781011

 MMsINC code: MMs01159863
Type: Neutral
Formula: C22H31N3O2S
SMILES:   s1ccc(C)c1CN(Cc1ccccc1)C(=O)CN(C(CC)C)C(=O)NCC
InChI:   InChI=1/C22H31N3O2S/c1-5-18(4)25(22(27)23-6-2)16-21(26)24(14-19-10-8-7-9-11-19)15-20-17(3)12-13-28-20/h7-13,18H,5-6,14-16H2,1-4H3,(H,23,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.575 g/mol  logS: -4.25126  SlogP: 4.94812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853962  Sterimol/B1: 2.20305  Sterimol/B2: 4.18504  Sterimol/B3: 5.26291
  Sterimol/B4: 9.91613  Sterimol/L: 15.2061 
 
 Surface and Volume Properties
  Accessible surface: 680.442  Positive charged surface: 419.623  Negative charged surface: 260.819  Volume: 406.5
  Hydrophobic surface: 570.196  Hydrophilic surface: 110.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.