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COMGENEX-ZINC04371478

 MMsINC code: MMs01133119
Type: Neutral
Formula: C26H35N3O2
SMILES:   O=C(N(CC)CC)c1cc(NC(=O)c2ccc(cc2)CCCC)ccc1N1CCCC1
InChI:   InChI=1/C26H35N3O2/c1-4-7-10-20-11-13-21(14-12-20)25(30)27-22-15-16-24(29-17-8-9-18-29)23(19-22)26(31)28(5-2)6-3/h11-16,19H,4-10,17-18H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -6.5488  SlogP: 5.36367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500739  Sterimol/B1: 3.32091  Sterimol/B2: 4.63329  Sterimol/B3: 5.68564
  Sterimol/B4: 6.59527  Sterimol/L: 21.2529 
 
 Surface and Volume Properties
  Accessible surface: 769.619  Positive charged surface: 542.654  Negative charged surface: 226.965  Volume: 445.375
  Hydrophobic surface: 635.217  Hydrophilic surface: 134.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.