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COMGENEX-ZINC04875590

 MMsINC code: MMs01165181
Type: Neutral
Formula: C24H29N3O3
SMILES:   O=C(N(CC(=O)NCC(=O)Nc1ccc(cc1)C)C1CC1)C(CC)c1ccccc1
InChI:   InChI=1/C24H29N3O3/c1-3-21(18-7-5-4-6-8-18)24(30)27(20-13-14-20)16-23(29)25-15-22(28)26-19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,25,29)(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -5.39878  SlogP: 3.23452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807713  Sterimol/B1: 2.02053  Sterimol/B2: 3.11535  Sterimol/B3: 6.85729
  Sterimol/B4: 9.0113  Sterimol/L: 19.8075 
 
 Surface and Volume Properties
  Accessible surface: 723.474  Positive charged surface: 467.59  Negative charged surface: 255.884  Volume: 411.125
  Hydrophobic surface: 571.545  Hydrophilic surface: 151.929
 
 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: no related molecules available.