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PUBCHEM-ZINC05841452

 MMsINC code: MMs03410990
Type: Neutral
Formula: C26H25N5O
SMILES:   O=C1N(c2ccc(nc2N(c2ncc(cc12)CCc1ccccc1)CC)-c1[nH]ccc1)C
InChI:   InChI=1/C26H25N5O/c1-3-31-24-20(16-19(17-28-24)12-11-18-8-5-4-6-9-18)26(32)30(2)23-14-13-22(29-25(23)31)21-10-7-15-27-21/h4-10,13-17,27H,3,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.52 g/mol  logS: -4.77315  SlogP: 5.00484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960484  Sterimol/B1: 2.5453  Sterimol/B2: 4.31312  Sterimol/B3: 7.06573
  Sterimol/B4: 7.35255  Sterimol/L: 20.8737 
 
 Surface and Volume Properties
  Accessible surface: 726.592  Positive charged surface: 456.002  Negative charged surface: 270.59  Volume: 419.875
  Hydrophobic surface: 593.355  Hydrophilic surface: 133.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.