MMsINC Database Search


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MMsINC code: MMs00784770

Type: Neutral
Formula: C₂₁H₁₅NO

SMILES:

Oc1c2nc(ccc2ccc1)\C=C\c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H15NO/c23-20-10-4-8-17-12-14-18(22-21(17)20)13-11-16-7-3-6-15-5-1-2-9-19(15)16/h1-14,23H/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.949 kcal/mol

Physical Properties
Molecular Weight: 297.357 g/mol	logS: -5.88955	SlogP: 5.264	Reactive groups: 0

Topological Properties
Globularity: 0.00110906	Sterimol/B1: 2.12814	Sterimol/B2: 2.17362	Sterimol/B3: 2.8401
Sterimol/B4: 7.18585	Sterimol/L: 16.5727

Surface and Volume Properties
Accessible surface: 553.729	Positive charged surface: 277.153	Negative charged surface: 259.969	Volume: 297.5
Hydrophobic surface: 490.376	Hydrophilic surface: 63.353

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: no related molecules available.