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CHEMSTAR-ZINC04107629

 MMsINC code: MMs01102938
Type: Neutral
Formula: C24H31N5O3
SMILES:   O(CCCCCC)c1ccc(N2C(=O)C(N3CCN(CC3)c3ncccn3)CC2=O)cc1
InChI:   InChI=1/C24H31N5O3/c1-2-3-4-5-17-32-20-9-7-19(8-10-20)29-22(30)18-21(23(29)31)27-13-15-28(16-14-27)24-25-11-6-12-26-24/h6-12,21H,2-5,13-18H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.544 g/mol  logS: -5.29715  SlogP: 2.8898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031987  Sterimol/B1: 3.44885  Sterimol/B2: 4.20732  Sterimol/B3: 4.60631
  Sterimol/B4: 7.92975  Sterimol/L: 23.1625 
 
 Surface and Volume Properties
  Accessible surface: 773.536  Positive charged surface: 575.499  Negative charged surface: 198.037  Volume: 431.125
  Hydrophobic surface: 645.427  Hydrophilic surface: 128.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.