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PUBCHEM-ZINC04720008

 MMsINC code: MMs03162932
Type: Neutral
Formula: C23H27FN4O2
SMILES:   Fc1cc(ccc1)C(CC(=O)NCCN1CCOCC1)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C23H27FN4O2/c1-17-5-7-28-21(16-26-22(28)13-17)20(18-3-2-4-19(24)14-18)15-23(29)25-6-8-27-9-11-30-12-10-27/h2-5,7,13-14,16,20H,6,8-12,15H2,1H3,(H,25,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.493 g/mol  logS: -3.31537  SlogP: 2.8802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785874  Sterimol/B1: 2.44256  Sterimol/B2: 3.41225  Sterimol/B3: 5.10449
  Sterimol/B4: 8.85187  Sterimol/L: 20.7369 
 
 Surface and Volume Properties
  Accessible surface: 709.272  Positive charged surface: 497.377  Negative charged surface: 211.895  Volume: 396.625
  Hydrophobic surface: 638.149  Hydrophilic surface: 71.123
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03162933
PUBCHEM-ZINC04720008