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PUBCHEM-ZINC03694032

 MMsINC code: MMs03045144
Type: Neutral
Formula: C23H27N3O2
SMILES:   O(CC)c1ccccc1-n1nc(c2CCCCNc12)Cc1cc(OC)ccc1
InChI:   InChI=1/C23H27N3O2/c1-3-28-22-13-5-4-12-21(22)26-23-19(11-6-7-14-24-23)20(25-26)16-17-9-8-10-18(15-17)27-2/h4-5,8-10,12-13,15,24H,3,6-7,11,14,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.61774  SlogP: 4.61854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128278  Sterimol/B1: 2.43722  Sterimol/B2: 3.0887  Sterimol/B3: 5.08934
  Sterimol/B4: 11.0838  Sterimol/L: 16.4083 
 
 Surface and Volume Properties
  Accessible surface: 653.416  Positive charged surface: 466.769  Negative charged surface: 186.646  Volume: 382
  Hydrophobic surface: 596.419  Hydrophilic surface: 56.997
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.