MMsINC Database Search


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MMsINC code: MMs03118376

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

Oc1ccccc1/C(=N/C(c1ccccc1)c1ccccc1)/C

InChI:

InChI=1/C21H19NO/c1-16(19-14-8-9-15-20(19)23)22-21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,21,23H,1H3/b22-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6286 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -4.96577	SlogP: 5.0863	Reactive groups: 0

Topological Properties
Globularity: 0.387534	Sterimol/B1: 2.25614	Sterimol/B2: 4.50655	Sterimol/B3: 7.03091
Sterimol/B4: 7.37663	Sterimol/L: 11.7366

Surface and Volume Properties
Accessible surface: 553.904	Positive charged surface: 323.108	Negative charged surface: 230.796	Volume: 314.625
Hydrophobic surface: 518.425	Hydrophilic surface: 35.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03118377
PUBCHEM-ZINC04390872