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IBS-ZINC02427611

 MMsINC code: MMs01860682
Type: Neutral
Formula: C23H27N3O2
SMILES:   O(C)c1cc2[nH]cc(c2cc1)C(=O)CN1CC(N(CC1)c1cc(ccc1)C)C
InChI:   InChI=1/C23H27N3O2/c1-16-5-4-6-18(11-16)26-10-9-25(14-17(26)2)15-23(27)21-13-24-22-12-19(28-3)7-8-20(21)22/h4-8,11-13,17,24H,9-10,14-15H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.59968  SlogP: 3.87832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353595  Sterimol/B1: 2.18973  Sterimol/B2: 2.41695  Sterimol/B3: 4.93118
  Sterimol/B4: 7.79224  Sterimol/L: 20.2243 
 
 Surface and Volume Properties
  Accessible surface: 666.52  Positive charged surface: 464.92  Negative charged surface: 196.467  Volume: 381.375
  Hydrophobic surface: 562.485  Hydrophilic surface: 104.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.