MMsINC Database Search


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MMsINC code: MMs03195509

Type: Neutral
Formula: C₂₂H₁₈N₂O

SMILES:

O(C)c1ccc(cc1)\C=C(\c1ccccc1)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H18N2O/c1-25-18-13-11-16(12-14-18)15-19(17-7-3-2-4-8-17)22-23-20-9-5-6-10-21(20)24-22/h2-15H,1H3,(H,23,24)/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.953 kcal/mol

Physical Properties
Molecular Weight: 326.399 g/mol	logS: -5.71155	SlogP: 4.97769	Reactive groups: 0

Topological Properties
Globularity: 0.104655	Sterimol/B1: 2.93628	Sterimol/B2: 3.55959	Sterimol/B3: 3.62063
Sterimol/B4: 9.23479	Sterimol/L: 16.4977

Surface and Volume Properties
Accessible surface: 592.009	Positive charged surface: 361.042	Negative charged surface: 230.968	Volume: 331
Hydrophobic surface: 552.806	Hydrophilic surface: 39.203

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.