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NCID-ZINC05495781

 MMsINC code: MMs02467250
Type: Neutral
Formula: C24H28FN3O
SMILES:   Fc1ccc(cc1)C(O)CCCN1CC2N(CCc3[nH]c4c(c23)cccc4)CC1
InChI:   InChI=1/C24H28FN3O/c25-18-9-7-17(8-10-18)23(29)6-3-12-27-14-15-28-13-11-21-24(22(28)16-27)19-4-1-2-5-20(19)26-21/h1-2,4-5,7-10,22-23,26,29H,3,6,11-16H2/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.506 g/mol  logS: -4.19363  SlogP: 4.22657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351015  Sterimol/B1: 2.59628  Sterimol/B2: 3.23988  Sterimol/B3: 4.01942
  Sterimol/B4: 9.11494  Sterimol/L: 19.4628 
 
 Surface and Volume Properties
  Accessible surface: 676.506  Positive charged surface: 455.45  Negative charged surface: 216.062  Volume: 387.375
  Hydrophobic surface: 608.065  Hydrophilic surface: 68.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02467251
NCID-ZINC05495781