MMsINC Database Search


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MMsINC code: MMs03417403

Type: Neutral
Formula: C₂₂H₁₉NO

SMILES:

Oc1c2c(cccc2)c(cc1)\C=C\C1N(c2c(C=C1)cccc2)C

InChI:

InChI=1/C22H19NO/c1-23-18(14-11-17-6-2-5-9-21(17)23)13-10-16-12-15-22(24)20-8-4-3-7-19(16)20/h2-15,18,24H,1H3/b13-10+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.584 kcal/mol

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

Topological Properties
Globularity: 0.086361	Sterimol/B1: 2.38911	Sterimol/B2: 3.32315	Sterimol/B3: 5.13455
Sterimol/B4: 7.37444	Sterimol/L: 15.1861

Surface and Volume Properties
Accessible surface: 576.769	Positive charged surface: 345.4	Negative charged surface: 219.775	Volume: 323.625
Hydrophobic surface: 517.477	Hydrophilic surface: 59.292

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.