MMsINC Database Search


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MMsINC code: MMs00584680

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

O(C)c1cc(NC(=O)\C=C\c2c3c(ccc2)cccc3)ccc1

InChI:

InChI=1/C20H17NO2/c1-23-18-10-5-9-17(14-18)21-20(22)13-12-16-8-4-7-15-6-2-3-11-19(15)16/h2-14H,1H3,(H,21,22)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2875 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -5.78895	SlogP: 4.5003	Reactive groups: 0

Topological Properties
Globularity: 0.0131612	Sterimol/B1: 2.04429	Sterimol/B2: 2.9386	Sterimol/B3: 3.47937
Sterimol/B4: 6.98434	Sterimol/L: 17.601

Surface and Volume Properties
Accessible surface: 572.957	Positive charged surface: 327.847	Negative charged surface: 234.869	Volume: 303.625
Hydrophobic surface: 514.971	Hydrophilic surface: 57.986

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.