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PUBCHEM-ZINC00885533

 MMsINC code: MMs02741267
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C(N(C(C(=O)NC1CCCCC1)C)C1CCCC1)c1[nH]c(cc1)-c1ccccc1
InChI:   InChI=1/C25H33N3O2/c1-18(24(29)26-20-12-6-3-7-13-20)28(21-14-8-9-15-21)25(30)23-17-16-22(27-23)19-10-4-2-5-11-19/h2,4-5,10-11,16-18,20-21,27H,3,6-9,12-15H2,1H3,(H,26,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -5.34318  SlogP: 4.9039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108696  Sterimol/B1: 2.06067  Sterimol/B2: 6.32187  Sterimol/B3: 6.35231
  Sterimol/B4: 8.87026  Sterimol/L: 14.7716 
 
 Surface and Volume Properties
  Accessible surface: 674.38  Positive charged surface: 443.148  Negative charged surface: 231.232  Volume: 417.625
  Hydrophobic surface: 619.008  Hydrophilic surface: 55.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.