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PUBCHEM-ZINC00700044

 MMsINC code: MMs02730649
Type: Neutral
Formula: C27H30FN5O2
SMILES:   Fc1ccc(cc1)CN(C(=O)c1nccnc1)CCC(=O)NC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C27H30FN5O2/c28-23-8-6-22(7-9-23)20-33(27(35)25-18-29-13-14-30-25)17-12-26(34)31-24-10-15-32(16-11-24)19-21-4-2-1-3-5-21/h1-9,13-14,18,24H,10-12,15-17,19-20H2,(H,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.568 g/mol  logS: -3.3972  SlogP: 3.9618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595161  Sterimol/B1: 3.49035  Sterimol/B2: 4.73666  Sterimol/B3: 4.85205
  Sterimol/B4: 6.62336  Sterimol/L: 20.9279 
 
 Surface and Volume Properties
  Accessible surface: 784.226  Positive charged surface: 538.951  Negative charged surface: 245.275  Volume: 458.875
  Hydrophobic surface: 685.72  Hydrophilic surface: 98.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02730650
PUBCHEM-ZINC00700044