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PUBCHEM-ZINC06601517

 MMsINC code: MMs03816496
Type: Neutral
Formula: C30H40N4O4
SMILES:   O(CC)c1ccc(cc1)C(N(Cc1ccc(OC)cc1)C(=O)CCn1nc(cc1C)C)C(=O)NC(
C)(C)C
InChI:   InChI=1/C30H40N4O4/c1-8-38-26-15-11-24(12-16-26)28(29(36)31-30(4,5)6)33(20-23-9-13-25(37-7)14-10-23)27(35)17-18-34-22(3)19-21(2)32-34/h9-16,19,28H,8,17-18,20H2,1-7H3,(H,31,36)/t28-/m1/s1

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Potential Energy
Epot(MMFF94)=159.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.674 g/mol  logS: -5.40818  SlogP: 5.61044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.420657  Sterimol/B1: 4.12685  Sterimol/B2: 5.48717  Sterimol/B3: 8.86866
  Sterimol/B4: 9.84681  Sterimol/L: 17.8046 
 
 Surface and Volume Properties
  Accessible surface: 895.462  Positive charged surface: 625.521  Negative charged surface: 269.941  Volume: 528
  Hydrophobic surface: 757.979  Hydrophilic surface: 137.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.