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COMGENEX-ZINC06740634

 MMsINC code: MMs01199470
Type: Neutral
Formula: C26H33N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCN1CCCC1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C26H33N3O2/c1-3-19-8-7-11-22-24(18-28-26(19)22)23(20-9-6-10-21(16-20)31-2)17-25(30)27-12-15-29-13-4-5-14-29/h6-11,16,18,23,28H,3-5,12-15,17H2,1-2H3,(H,27,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -4.5831  SlogP: 4.47287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809106  Sterimol/B1: 3.50881  Sterimol/B2: 3.61954  Sterimol/B3: 5.76499
  Sterimol/B4: 9.42088  Sterimol/L: 20.7442 
 
 Surface and Volume Properties
  Accessible surface: 768.436  Positive charged surface: 562.371  Negative charged surface: 200.659  Volume: 436.625
  Hydrophobic surface: 669.036  Hydrophilic surface: 99.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01199471
COMGENEX-ZINC06740634