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PUBCHEM-ZINC04209294

 MMsINC code: MMs03100119
Type: Neutral
Formula: C30H33FN4O3
SMILES:   Fc1ccccc1N1CCN(CC1)C(=O)c1cc(NC2N(CCCOCC)C(=O)c3c2cccc3)ccc1
InChI:   InChI=1/C30H33FN4O3/c1-2-38-20-8-15-35-28(24-11-3-4-12-25(24)30(35)37)32-23-10-7-9-22(21-23)29(36)34-18-16-33(17-19-34)27-14-6-5-13-26(27)31/h3-7,9-14,21,28,32H,2,8,15-20H2,1H3/t28-/m1/s1

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Potential Energy
Epot(MMFF94)=183.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.617 g/mol  logS: -5.89628  SlogP: 4.8767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542945  Sterimol/B1: 2.40119  Sterimol/B2: 3.15634  Sterimol/B3: 5.62579
  Sterimol/B4: 11.7432  Sterimol/L: 22.0513 
 
 Surface and Volume Properties
  Accessible surface: 863.015  Positive charged surface: 560.395  Negative charged surface: 302.62  Volume: 499.5
  Hydrophobic surface: 737.909  Hydrophilic surface: 125.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.