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CHEMDIV-ZINC03657527

 MMsINC code: MMs00915269
Type: Neutral
Formula: C25H28FN3O4
SMILES:   Fc1ccc(cc1)C1N(CCOC)C(=O)c2c(cccc2)C1C(=O)N1CCC(CC1)C(=O)N
InChI:   InChI=1/C25H28FN3O4/c1-33-15-14-29-22(16-6-8-18(26)9-7-16)21(19-4-2-3-5-20(19)24(29)31)25(32)28-12-10-17(11-13-28)23(27)30/h2-9,17,21-22H,10-15H2,1H3,(H2,27,30)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.514 g/mol  logS: -4.34297  SlogP: 2.5722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138422  Sterimol/B1: 2.81569  Sterimol/B2: 3.48596  Sterimol/B3: 4.68962
  Sterimol/B4: 9.80592  Sterimol/L: 16.156 
 
 Surface and Volume Properties
  Accessible surface: 650.818  Positive charged surface: 455.176  Negative charged surface: 195.642  Volume: 420
  Hydrophobic surface: 520.336  Hydrophilic surface: 130.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.