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CHEMDIV-ZINC04791228

 MMsINC code: MMs00956103
Type: Neutral
Formula: C26H32N4O3
SMILES:   O=C1N(CCCCC)C(=O)Nc2c1ccc(c2)C(=O)NC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C26H32N4O3/c1-2-3-7-14-30-25(32)22-11-10-20(17-23(22)28-26(30)33)24(31)27-21-12-15-29(16-13-21)18-19-8-5-4-6-9-19/h4-6,8-11,17,21H,2-3,7,12-16,18H2,1H3,(H,27,31)(H,28,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.567 g/mol  logS: -5.75563  SlogP: 4.5253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364948  Sterimol/B1: 3.4701  Sterimol/B2: 3.66166  Sterimol/B3: 4.60984
  Sterimol/B4: 6.63441  Sterimol/L: 23.759 
 
 Surface and Volume Properties
  Accessible surface: 784.867  Positive charged surface: 534.969  Negative charged surface: 249.898  Volume: 444
  Hydrophobic surface: 628.426  Hydrophilic surface: 156.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00956104
CHEMDIV-ZINC04791228