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NIH-ZINC04388878

 MMsINC code: MMs02535177
Type: Neutral
Formula: C25H31FN6O4
SMILES:   Fc1ccc(cc1)C(N(CC1OCCC1)C(=O)Cn1nc(nn1)-c1oc(cc1)C)C(=O)NC(C
)(C)C
InChI:   InChI=1/C25H31FN6O4/c1-16-7-12-20(36-16)23-28-30-32(29-23)15-21(33)31(14-19-6-5-13-35-19)22(24(34)27-25(2,3)4)17-8-10-18(26)11-9-17/h7-12,19,22H,5-6,13-15H2,1-4H3,(H,27,34)/t19-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=159.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.559 g/mol  logS: -5.77465  SlogP: 3.40612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757332  Sterimol/B1: 3.4159  Sterimol/B2: 4.92073  Sterimol/B3: 5.42533
  Sterimol/B4: 8.77726  Sterimol/L: 19.6232 
 
 Surface and Volume Properties
  Accessible surface: 797.398  Positive charged surface: 485.178  Negative charged surface: 312.22  Volume: 462.375
  Hydrophobic surface: 637.467  Hydrophilic surface: 159.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.