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COMGENEX-ZINC04796304

 MMsINC code: MMs01161884
Type: Neutral
Formula: C25H35N3O3
SMILES:   o1cccc1CN(C(=O)CN(CCC)C(=O)NC1CCCCC1)CCc1ccccc1
InChI:   InChI=1/C25H35N3O3/c1-2-16-28(25(30)26-22-12-7-4-8-13-22)20-24(29)27(19-23-14-9-18-31-23)17-15-21-10-5-3-6-11-21/h3,5-6,9-11,14,18,22H,2,4,7-8,12-13,15-17,19-20H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.573 g/mol  logS: -4.91388  SlogP: 4.87157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701949  Sterimol/B1: 2.12247  Sterimol/B2: 3.16978  Sterimol/B3: 5.58916
  Sterimol/B4: 10.5087  Sterimol/L: 18.2912 
 
 Surface and Volume Properties
  Accessible surface: 776.884  Positive charged surface: 509.299  Negative charged surface: 267.586  Volume: 440.375
  Hydrophobic surface: 699.397  Hydrophilic surface: 77.487
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.