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ENAMINE-ZINC00551235

 MMsINC code: MMs01232978
Type: Neutral
Formula: C22H27N3O
SMILES:   O=C(NC(CCC)c1[nH]c2c(n1)cccc2)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H27N3O/c1-5-8-19(20-23-17-9-6-7-10-18(17)24-20)25-21(26)15-11-13-16(14-12-15)22(2,3)4/h6-7,9-14,19H,5,8H2,1-4H3,(H,23,24)(H,25,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -6.61421  SlogP: 5.2271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746149  Sterimol/B1: 2.30003  Sterimol/B2: 2.84116  Sterimol/B3: 4.91341
  Sterimol/B4: 9.89805  Sterimol/L: 17.5352 
 
 Surface and Volume Properties
  Accessible surface: 661.672  Positive charged surface: 423.713  Negative charged surface: 237.959  Volume: 365.875
  Hydrophobic surface: 521.315  Hydrophilic surface: 140.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.