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PUBCHEM-ZINC06320745

 MMsINC code: MMs03672244
Type: Neutral
Formula: C25H36N4O3S
SMILES:   S=C(N(CC1=Cc2cc(C)c(cc2NC1=O)C)CC1OCCC1)NCCCN1CCOCC1
InChI:   InChI=1/C25H36N4O3S/c1-18-13-20-15-21(24(30)27-23(20)14-19(18)2)16-29(17-22-5-3-10-32-22)25(33)26-6-4-7-28-8-11-31-12-9-28/h13-15,22H,3-12,16-17H2,1-2H3,(H,26,33)(H,27,30)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=104.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.654 g/mol  logS: -5.62016  SlogP: 2.71674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059774  Sterimol/B1: 2.77236  Sterimol/B2: 4.00752  Sterimol/B3: 4.8409
  Sterimol/B4: 10.96  Sterimol/L: 20.0648 
 
 Surface and Volume Properties
  Accessible surface: 792.221  Positive charged surface: 599.896  Negative charged surface: 192.325  Volume: 466.25
  Hydrophobic surface: 667.916  Hydrophilic surface: 124.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs03672245
PUBCHEM-ZINC06320745