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CHEMDIV-ZINC06769276

 MMsINC code: MMs01018467
Type: Neutral
Formula: C24H29N3O2
SMILES:   O=C1N(c2c(cccc2)C(=NC1C)c1ccccc1)C(CC)C(=O)NCCCC
InChI:   InChI=1/C24H29N3O2/c1-4-6-16-25-23(28)20(5-2)27-21-15-11-10-14-19(21)22(26-17(3)24(27)29)18-12-8-7-9-13-18/h7-15,17,20H,4-6,16H2,1-3H3,(H,25,28)/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -5.87036  SlogP: 3.954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112695  Sterimol/B1: 4.20951  Sterimol/B2: 4.38503  Sterimol/B3: 5.25503
  Sterimol/B4: 5.3201  Sterimol/L: 19.8843 
 
 Surface and Volume Properties
  Accessible surface: 678.121  Positive charged surface: 444.426  Negative charged surface: 233.695  Volume: 399.25
  Hydrophobic surface: 570.756  Hydrophilic surface: 107.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.