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COMGENEX-ZINC06802002

 MMsINC code: MMs01211432
Type: Neutral
Formula: C23H32N4O2S
SMILES:   S(Cc1ccc(cc1)C(=O)NCC1OCCC1)c1nc(cc(n1)N(CC)CC)CC
InChI:   InChI=1/C23H32N4O2S/c1-4-19-14-21(27(5-2)6-3)26-23(25-19)30-16-17-9-11-18(12-10-17)22(28)24-15-20-8-7-13-29-20/h9-12,14,20H,4-8,13,15-16H2,1-3H3,(H,24,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.601 g/mol  logS: -5.92818  SlogP: 4.35267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460083  Sterimol/B1: 2.56179  Sterimol/B2: 3.01925  Sterimol/B3: 6.25773
  Sterimol/B4: 9.65875  Sterimol/L: 23.495 
 
 Surface and Volume Properties
  Accessible surface: 792.733  Positive charged surface: 554.666  Negative charged surface: 238.067  Volume: 432.875
  Hydrophobic surface: 601.384  Hydrophilic surface: 191.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.