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CHEMDIV-ZINC06782595

 MMsINC code: MMs01022531
Type: Neutral
Formula: C23H24N4OS
SMILES:   s1cccc1CCNC(=O)C1CCN(CC1)C1=Nc2c(-n3c1ccc3)cccc2
InChI:   InChI=1/C23H24N4OS/c28-23(24-12-9-18-5-4-16-29-18)17-10-14-26(15-11-17)22-21-8-3-13-27(21)20-7-2-1-6-19(20)25-22/h1-8,13,16-17H,9-12,14-15H2,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.538 g/mol  logS: -4.12963  SlogP: 4.00137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299364  Sterimol/B1: 2.54826  Sterimol/B2: 3.1754  Sterimol/B3: 4.19596
  Sterimol/B4: 8.7961  Sterimol/L: 20.9756 
 
 Surface and Volume Properties
  Accessible surface: 692.051  Positive charged surface: 407.236  Negative charged surface: 284.815  Volume: 390.5
  Hydrophobic surface: 608.522  Hydrophilic surface: 83.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.