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NCID-ZINC04962976

 MMsINC code: MMs02419592
Type: Neutral
Formula: C25H33FN6O2
SMILES:   Fc1ccc(cc1)-c1nc2nc(NC(OCC)=O)cc(NC(CCCN(CC)CC)C)c2nc1
InChI:   InChI=1/C25H33FN6O2/c1-5-32(6-2)14-8-9-17(4)28-20-15-22(31-25(33)34-7-3)30-24-23(20)27-16-21(29-24)18-10-12-19(26)13-11-18/h10-13,15-17H,5-9,14H2,1-4H3,(H2,28,29,30,31,33)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.577 g/mol  logS: -5.82262  SlogP: 5.3217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118771  Sterimol/B1: 2.0909  Sterimol/B2: 6.80117  Sterimol/B3: 8.18592
  Sterimol/B4: 9.97601  Sterimol/L: 18.3985 
 
 Surface and Volume Properties
  Accessible surface: 849.842  Positive charged surface: 590.189  Negative charged surface: 253.698  Volume: 461.625
  Hydrophobic surface: 630.973  Hydrophilic surface: 218.869
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02419593
NCID-ZINC04962976