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ANALYTICONDISCOVERY-ZINC03841687

 MMsINC code: MMs00028418
Type: Neutral
Formula: C26H35N3O3
SMILES:   O1CCN(CC1)CCOc1cc(c2c(CC(CC2)C(C(=O)Nc2ncccc2)C)c1C)C
InChI:   InChI=1/C26H35N3O3/c1-18-16-24(32-15-12-29-10-13-31-14-11-29)20(3)23-17-21(7-8-22(18)23)19(2)26(30)28-25-6-4-5-9-27-25/h4-6,9,16,19,21H,7-8,10-15,17H2,1-3H3,(H,27,28,30)/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.584 g/mol  logS: -4.82961  SlogP: 3.78908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586312  Sterimol/B1: 1.96959  Sterimol/B2: 2.92751  Sterimol/B3: 5.04941
  Sterimol/B4: 11.3637  Sterimol/L: 18.5294 
 
 Surface and Volume Properties
  Accessible surface: 764.852  Positive charged surface: 583.988  Negative charged surface: 180.864  Volume: 445.5
  Hydrophobic surface: 689.876  Hydrophilic surface: 74.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00028419
ANALYTICONDISCOVERY-ZINC03841687