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COMGENEX-ZINC00741975

 MMsINC code: MMs01126715
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)c2cc3c(cc2)cccc3)ccc1N1CCCC1
InChI:   InChI=1/C26H29N3O2/c1-3-18(2)27-26(31)23-17-22(12-13-24(23)29-14-6-7-15-29)28-25(30)21-11-10-19-8-4-5-9-20(19)16-21/h4-5,8-13,16-18H,3,6-7,14-15H2,1-2H3,(H,27,31)(H,28,30)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -6.71486  SlogP: 5.2206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517725  Sterimol/B1: 2.12744  Sterimol/B2: 2.43221  Sterimol/B3: 5.50258
  Sterimol/B4: 10.6198  Sterimol/L: 18.7198 
 
 Surface and Volume Properties
  Accessible surface: 738.805  Positive charged surface: 481.549  Negative charged surface: 246.875  Volume: 419.375
  Hydrophobic surface: 626.613  Hydrophilic surface: 112.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.