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CHEMBRIDGE-ZINC02900414

 MMsINC code: MMs00738815
Type: Neutral
Formula: C26H35N3O3
SMILES:   Oc1c(cc(cc1C(C)(C)C)C(=O)Cn1c2c(nc1NCCCO)cccc2)C(C)(C)C
InChI:   InChI=1/C26H35N3O3/c1-25(2,3)18-14-17(15-19(23(18)32)26(4,5)6)22(31)16-29-21-11-8-7-10-20(21)28-24(29)27-12-9-13-30/h7-8,10-11,14-15,30,32H,9,12-13,16H2,1-6H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.584 g/mol  logS: -7.24558  SlogP: 5.2805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255079  Sterimol/B1: 2.36092  Sterimol/B2: 7.30062  Sterimol/B3: 7.58443
  Sterimol/B4: 9.77826  Sterimol/L: 15.1276 
 
 Surface and Volume Properties
  Accessible surface: 772.924  Positive charged surface: 521.551  Negative charged surface: 251.374  Volume: 447.5
  Hydrophobic surface: 544.51  Hydrophilic surface: 228.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.