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COMGENEX-ZINC06740633

 MMsINC code: MMs01199468
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4058 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: 0.0731544  Sterimol/B1: 2.14435  Sterimol/B2: 3.50853  Sterimol/B3: 6.1469
  Sterimol/B4: 11.3339  Sterimol/L: 20.0427 
 
 Surface and Volume Properties
  Accessible surface: 772.776  Positive charged surface: 567.136  Negative charged surface: 200.981  Volume: 434.875
  Hydrophobic surface: 669.596  Hydrophilic surface: 103.18
 
 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


MMs01199469
COMGENEX-ZINC06740633