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ENAMINE-ZINC01463028

MMsINC code: MMs01240634

Type: Neutral
Formula: C23H23N3O2
SMILES:   O(C)c1cc(OC)ccc1NC(c1c2c([nH]c1C)cccc2)c1ncccc1
InChI:   InChI=1/C23H23N3O2/c1-15-22(17-8-4-5-9-18(17)25-15)23(20-10-6-7-13-24-20)26-19-12-11-16(27-2)14-21(19)28-3/h4-14,23,25-26H,1-3H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=131.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -4.31597  SlogP: 5.18552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251241  Sterimol/B1: 2.28579  Sterimol/B2: 3.60943  Sterimol/B3: 8.29104
  Sterimol/B4: 8.3608  Sterimol/L: 16.2863 
 
 Surface and Volume Properties
  Accessible surface: 654.668  Positive charged surface: 458.982  Negative charged surface: 192.529  Volume: 370.625
  Hydrophobic surface: 609.296  Hydrophilic surface: 45.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.