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IBS-ZINC02263494

 MMsINC code: MMs01818180
Type: Neutral
Formula: C28H29N3O
SMILES:   O=C/1N(c2c(cccc2)\C\1=N\c1cc(ccc1)C)CN1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C28H29N3O/c1-21-8-7-11-24(18-21)29-27-25-12-5-6-13-26(25)31(28(27)32)20-30-16-14-23(15-17-30)19-22-9-3-2-4-10-22/h2-13,18,23H,14-17,19-20H2,1H3/b29-27-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.56 g/mol  logS: -6.7022  SlogP: 5.37459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127078  Sterimol/B1: 2.21257  Sterimol/B2: 2.51081  Sterimol/B3: 6.83221
  Sterimol/B4: 9.60554  Sterimol/L: 19.2368 
 
 Surface and Volume Properties
  Accessible surface: 743.716  Positive charged surface: 478.69  Negative charged surface: 265.027  Volume: 432.125
  Hydrophobic surface: 701.138  Hydrophilic surface: 42.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.