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COMGENEX-ZINC06724490

 MMsINC code: MMs01195116
Type: Neutral
Formula: C26H33N3O
SMILES:   O=C(NCCN1CCCCC1)CC(c1ccc(cc1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C26H33N3O/c1-20-10-12-21(13-11-20)23(24-19-28(2)25-9-5-4-8-22(24)25)18-26(30)27-14-17-29-15-6-3-7-16-29/h4-5,8-13,19,23H,3,6-7,14-18H2,1-2H3,(H,27,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.57 g/mol  logS: -4.42673  SlogP: 4.97002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936504  Sterimol/B1: 2.56585  Sterimol/B2: 4.67863  Sterimol/B3: 5.09201
  Sterimol/B4: 10.405  Sterimol/L: 19.6482 
 
 Surface and Volume Properties
  Accessible surface: 753.304  Positive charged surface: 548.175  Negative charged surface: 202.618  Volume: 426.25
  Hydrophobic surface: 714.386  Hydrophilic surface: 38.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01195117
COMGENEX-ZINC06724490