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COMGENEX-ZINC04782033

 MMsINC code: MMs01160536
Type: Neutral
Formula: C26H35N3O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)c2ccc(cc2)C(C)(C)C)ccc1N1CCCC1
InChI:   InChI=1/C26H35N3O2/c1-6-18(2)27-25(31)22-17-21(13-14-23(22)29-15-7-8-16-29)28-24(30)19-9-11-20(12-10-19)26(3,4)5/h9-14,17-18H,6-8,15-16H2,1-5H3,(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)=177.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -6.85656  SlogP: 5.3649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047676  Sterimol/B1: 2.10005  Sterimol/B2: 2.52548  Sterimol/B3: 5.52802
  Sterimol/B4: 10.5577  Sterimol/L: 19.0862 
 
 Surface and Volume Properties
  Accessible surface: 761.148  Positive charged surface: 532.688  Negative charged surface: 228.46  Volume: 438.25
  Hydrophobic surface: 601.355  Hydrophilic surface: 159.793
 
 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.