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IBS-ZINC02297498

 MMsINC code: MMs01826719
Type: Neutral
Formula: C23H27N3O4
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)CC(O)c1c2cc(OC)ccc2[nH]c1
InChI:   InChI=1/C23H27N3O4/c1-28-17-3-4-20-18(11-17)19(12-24-20)21(27)14-26-8-6-25(7-9-26)13-16-2-5-22-23(10-16)30-15-29-22/h2-5,10-12,21,24,27H,6-9,13-15H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -3.1638  SlogP: 3.1183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586074  Sterimol/B1: 2.47481  Sterimol/B2: 3.95532  Sterimol/B3: 4.07103
  Sterimol/B4: 8.95691  Sterimol/L: 19.629 
 
 Surface and Volume Properties
  Accessible surface: 698.64  Positive charged surface: 509.84  Negative charged surface: 183.617  Volume: 393.75
  Hydrophobic surface: 539.427  Hydrophilic surface: 159.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01826720
IBS-ZINC02297498