MMsINC Database Search


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MMsINC code: MMs03384783

Type: Neutral
Formula: C₂₁H₁₅NO₂

SMILES:

O1c2cc(ccc2OC1)\C=C/1\c2cc(ccc2-c2ncccc\12)C

InChI:

InChI=1/C21H15NO2/c1-13-4-6-16-17(9-13)18(15-3-2-8-22-21(15)16)10-14-5-7-19-20(11-14)24-12-23-19/h2-11H,12H2,1H3/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.783 kcal/mol

Physical Properties
Molecular Weight: 313.356 g/mol	logS: -5.64366	SlogP: 4.50531	Reactive groups: 0

Topological Properties
Globularity: 0.0431548	Sterimol/B1: 2.39885	Sterimol/B2: 2.68682	Sterimol/B3: 3.90157
Sterimol/B4: 8.51966	Sterimol/L: 16.0103

Surface and Volume Properties
Accessible surface: 535.17	Positive charged surface: 339.234	Negative charged surface: 190.711	Volume: 304
Hydrophobic surface: 457.807	Hydrophilic surface: 77.363

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.