MMsINC Database Search


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MMsINC code: MMs03417372

Type: Neutral
Formula: C₂₂H₁₉NO

SMILES:

Oc1ccc2c(cccc2)c1\C=C\C1N(c2c(C=C1)cccc2)C

InChI:

InChI=1/C22H19NO/c1-23-18(12-10-17-7-3-5-9-21(17)23)13-14-20-19-8-4-2-6-16(19)11-15-22(20)24/h2-15,18,24H,1H3/b14-13+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.821 kcal/mol

Physical Properties
Molecular Weight: 313.4 g/mol	logS: -5.73016	SlogP: 5.0904	Reactive groups: 0

Topological Properties
Globularity: 0.103283	Sterimol/B1: 2.13634	Sterimol/B2: 2.52332	Sterimol/B3: 5.96282
Sterimol/B4: 7.05058	Sterimol/L: 14.9189

Surface and Volume Properties
Accessible surface: 564.149	Positive charged surface: 347.717	Negative charged surface: 205.868	Volume: 323.375
Hydrophobic surface: 526.167	Hydrophilic surface: 37.982

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.