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ANALYTICONDISCOVERY-ZINC08298687

 MMsINC code: MMs00040478
Type: Neutral
Formula: C25H28FN5O2
SMILES:   Fc1ccc(cc1)CNC(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)COc1ccccc1
InChI:   InChI=1/C25H28FN5O2/c26-20-8-6-18(7-9-20)13-27-25(32)24-16-30-11-10-19(24)12-22(30)15-31-14-21(28-29-31)17-33-23-4-2-1-3-5-23/h1-9,14,19,22,24H,10-13,15-17H2,(H,27,32)/t19-,22-,24+/m1/s1

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Potential Energy
Epot(MMFF94)=105.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.53 g/mol  logS: -3.87376  SlogP: 3.8222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697016  Sterimol/B1: 3.51129  Sterimol/B2: 3.54859  Sterimol/B3: 5.43598
  Sterimol/B4: 8.75374  Sterimol/L: 21.2482 
 
 Surface and Volume Properties
  Accessible surface: 758.6  Positive charged surface: 474.433  Negative charged surface: 284.167  Volume: 426.125
  Hydrophobic surface: 657.385  Hydrophilic surface: 101.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00040479
ANALYTICONDISCOVERY-ZINC08298687