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PUBCHEM-ZINC06601258

 MMsINC code: MMs03816279
Type: Neutral
Formula: C29H38N4O3
SMILES:   O(CC)c1ccc(cc1)C(N(C(=O)CCn1nc(cc1C)C)c1ccc(cc1)C)C(=O)NC(C)
(C)C
InChI:   InChI=1/C29H38N4O3/c1-8-36-25-15-11-23(12-16-25)27(28(35)30-29(5,6)7)33(24-13-9-20(2)10-14-24)26(34)17-18-32-22(4)19-21(3)31-32/h9-16,19,27H,8,17-18H2,1-7H3,(H,30,35)/t27-/m0/s1

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Potential Energy
Epot(MMFF94)=147.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.648 g/mol  logS: -5.88768  SlogP: 5.64826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132992  Sterimol/B1: 3.23325  Sterimol/B2: 4.26616  Sterimol/B3: 5.00248
  Sterimol/B4: 11.2295  Sterimol/L: 19.1459 
 
 Surface and Volume Properties
  Accessible surface: 845.703  Positive charged surface: 584.731  Negative charged surface: 260.973  Volume: 503
  Hydrophobic surface: 714.905  Hydrophilic surface: 130.798
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.