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CHEMDIV-ZINC06894886

 MMsINC code: MMs01056864
Type: Neutral
Formula: C25H29N3O2
SMILES:   O=C1N(c2c(cccc2)C12N1C(CC2C(=O)Nc2ccc(cc2)C(C)C)CCC1)C
InChI:   InChI=1/C25H29N3O2/c1-16(2)17-10-12-18(13-11-17)26-23(29)21-15-19-7-6-14-28(19)25(21)20-8-4-5-9-22(20)27(3)24(25)30/h4-5,8-13,16,19,21H,6-7,14-15H2,1-3H3,(H,26,29)/t19-,21+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -5.66153  SlogP: 4.4162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879867  Sterimol/B1: 2.74703  Sterimol/B2: 5.05473  Sterimol/B3: 5.05997
  Sterimol/B4: 6.18666  Sterimol/L: 17.1699 
 
 Surface and Volume Properties
  Accessible surface: 648.301  Positive charged surface: 460.828  Negative charged surface: 187.473  Volume: 401.75
  Hydrophobic surface: 566.927  Hydrophilic surface: 81.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01056865
CHEMDIV-ZINC06894886