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IBS-ZINC02224406

 MMsINC code: MMs01808073
Type: Neutral
Formula: C25H29N3O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(C(=O)c1c2c([nH]c1C)cc(cc2)C)C
InChI:   InChI=1/C25H29N3O3/c1-16-4-6-20-21(12-16)26-17(2)24(20)25(29)18(3)28-10-8-27(9-11-28)14-19-5-7-22-23(13-19)31-15-30-22/h4-7,12-13,18,26H,8-11,14-15H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -4.76183  SlogP: 4.16884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413755  Sterimol/B1: 3.53695  Sterimol/B2: 3.92926  Sterimol/B3: 4.19522
  Sterimol/B4: 5.37865  Sterimol/L: 21.3872 
 
 Surface and Volume Properties
  Accessible surface: 701.541  Positive charged surface: 475.657  Negative charged surface: 221.863  Volume: 415.375
  Hydrophobic surface: 570.834  Hydrophilic surface: 130.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01808074
IBS-ZINC02224406