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CHEMDIV-ZINC06752565

 MMsINC code: MMs01015769
Type: Neutral
Formula: C26H33N3O2
SMILES:   O(CCn1c2c(nc1CCNC(=O)C1CCCCC1)cccc2)c1cc(ccc1C)C
InChI:   InChI=1/C26H33N3O2/c1-19-12-13-20(2)24(18-19)31-17-16-29-23-11-7-6-10-22(23)28-25(29)14-15-27-26(30)21-8-4-3-5-9-21/h6-7,10-13,18,21H,3-5,8-9,14-17H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -6.07164  SlogP: 5.23751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160746  Sterimol/B1: 1.969  Sterimol/B2: 3.82841  Sterimol/B3: 7.71693
  Sterimol/B4: 10.0062  Sterimol/L: 18.0301 
 
 Surface and Volume Properties
  Accessible surface: 765.126  Positive charged surface: 528.823  Negative charged surface: 236.303  Volume: 434.5
  Hydrophobic surface: 708.987  Hydrophilic surface: 56.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.