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COMGENEX-ZINC00738343

 MMsINC code: MMs01126082
Type: Neutral
Formula: C26H35N3O2
SMILES:   O=C(N1CCN(CC1)c1ccc(NC(=O)C(CC)c2ccccc2)cc1)C(CC)CC
InChI:   InChI=1/C26H35N3O2/c1-4-20(5-2)26(31)29-18-16-28(17-19-29)23-14-12-22(13-15-23)27-25(30)24(6-3)21-10-8-7-9-11-21/h7-15,20,24H,4-6,16-19H2,1-3H3,(H,27,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -5.7175  SlogP: 4.9037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649575  Sterimol/B1: 2.71096  Sterimol/B2: 3.72163  Sterimol/B3: 5.98658
  Sterimol/B4: 7.03764  Sterimol/L: 21.1014 
 
 Surface and Volume Properties
  Accessible surface: 740.583  Positive charged surface: 502.415  Negative charged surface: 238.168  Volume: 437.875
  Hydrophobic surface: 623.915  Hydrophilic surface: 116.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.