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NIH-ZINC05317884

 MMsINC code: MMs02536754
Type: Neutral
Formula: C26H30N4O3
SMILES:   O1c2c(cc(CC)c(O)c2CN2CCN(CC2)C)C(=O)C(c2nc3c(n2C)cccc3)=C1C
InChI:   InChI=1/C26H30N4O3/c1-5-17-14-18-24(32)22(26-27-20-8-6-7-9-21(20)29(26)4)16(2)33-25(18)19(23(17)31)15-30-12-10-28(3)11-13-30/h6-9,14,31H,5,10-13,15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.551 g/mol  logS: -4.94289  SlogP: 4.22057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0783851  Sterimol/B1: 2.43122  Sterimol/B2: 2.43588  Sterimol/B3: 5.43275
  Sterimol/B4: 9.33417  Sterimol/L: 18.8891 
 
 Surface and Volume Properties
  Accessible surface: 728.63  Positive charged surface: 527.195  Negative charged surface: 201.435  Volume: 437.125
  Hydrophobic surface: 641.14  Hydrophilic surface: 87.49
 
 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: 1
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Ions/Tautomers related molecules


MMs02536755
NIH-ZINC05317884