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COMGENEX-ZINC04366724

 MMsINC code: MMs01132655
Type: Neutral
Formula: C26H28N2O3
SMILES:   O(C(=O)C1CCCN(C1)C(=O)c1cc(n(c1C)-c1ccccc1)-c1ccccc1)CC
InChI:   InChI=1/C26H28N2O3/c1-3-31-26(30)21-13-10-16-27(18-21)25(29)23-17-24(20-11-6-4-7-12-20)28(19(23)2)22-14-8-5-9-15-22/h4-9,11-12,14-15,17,21H,3,10,13,16,18H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -5.33892  SlogP: 4.86802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639264  Sterimol/B1: 2.4523  Sterimol/B2: 3.4849  Sterimol/B3: 5.28759
  Sterimol/B4: 7.59316  Sterimol/L: 19.0957 
 
 Surface and Volume Properties
  Accessible surface: 726.997  Positive charged surface: 470.902  Negative charged surface: 256.096  Volume: 418.125
  Hydrophobic surface: 637.035  Hydrophilic surface: 89.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.