MMsINC Database Search


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MMsINC code: MMs03121784

Type: Neutral
Formula: C₂₁H₁₇NO

SMILES:

O(C)c1ccc(cc1)\C=C/1\c2cc(ccc2-c2ncccc\12)C

InChI:

InChI=1/C21H17NO/c1-14-5-10-18-19(12-14)20(17-4-3-11-22-21(17)18)13-15-6-8-16(23-2)9-7-15/h3-13H,1-2H3/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.341 kcal/mol

Physical Properties
Molecular Weight: 299.373 g/mol	logS: -5.73894	SlogP: 4.78521	Reactive groups: 0

Topological Properties
Globularity: 0.0411708	Sterimol/B1: 2.40501	Sterimol/B2: 2.66422	Sterimol/B3: 3.91742
Sterimol/B4: 8.38886	Sterimol/L: 16.4888

Surface and Volume Properties
Accessible surface: 540.622	Positive charged surface: 354.568	Negative charged surface: 180.829	Volume: 304.875
Hydrophobic surface: 509.459	Hydrophilic surface: 31.163

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.