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NIH-ZINC04373423

 MMsINC code: MMs02534697
Type: Neutral
Formula: C24H31N5O4
SMILES:   O(C)c1ccc(cc1)C(N(C(=O)Cn1nnc2c1cccc2)CCCC)C(=O)NCCOC
InChI:   InChI=1/C24H31N5O4/c1-4-5-15-28(22(30)17-29-21-9-7-6-8-20(21)26-27-29)23(24(31)25-14-16-32-2)18-10-12-19(33-3)13-11-18/h6-13,23H,4-5,14-17H2,1-3H3,(H,25,31)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.543 g/mol  logS: -4.29494  SlogP: 2.9344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190161  Sterimol/B1: 2.04682  Sterimol/B2: 2.98645  Sterimol/B3: 6.90918
  Sterimol/B4: 13.3649  Sterimol/L: 18.5846 
 
 Surface and Volume Properties
  Accessible surface: 789.848  Positive charged surface: 558.098  Negative charged surface: 231.75  Volume: 443.625
  Hydrophobic surface: 661.155  Hydrophilic surface: 128.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.