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IBS-ZINC01444631

 MMsINC code: MMs01767787
Type: Neutral
Formula: C29H31N3O
SMILES:   O=C/1N(c2c(cccc2)\C\1=N/c1ccc(cc1)CC)CN1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C29H31N3O/c1-2-22-12-14-25(15-13-22)30-28-26-10-6-7-11-27(26)32(29(28)33)21-31-18-16-24(17-19-31)20-23-8-4-3-5-9-23/h3-15,24H,2,16-21H2,1H3/b30-28+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.587 g/mol  logS: -7.21742  SlogP: 5.62854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056173  Sterimol/B1: 2.18895  Sterimol/B2: 4.82331  Sterimol/B3: 6.0146
  Sterimol/B4: 6.47524  Sterimol/L: 21.1706 
 
 Surface and Volume Properties
  Accessible surface: 749.349  Positive charged surface: 483.325  Negative charged surface: 266.024  Volume: 452.125
  Hydrophobic surface: 669.71  Hydrophilic surface: 79.639
 
 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.