MMsINC Database Search


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MMsINC code: MMs00618562

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

O=C(C)c1ccc(NC(=O)\C=C\c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C21H17NO2/c1-15(23)16-9-12-19(13-10-16)22-21(24)14-11-18-7-4-6-17-5-2-3-8-20(17)18/h2-14H,1H3,(H,22,24)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8739 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -6.05084	SlogP: 4.6943	Reactive groups: 0

Topological Properties
Globularity: 0.00979873	Sterimol/B1: 2.54704	Sterimol/B2: 3.24742	Sterimol/B3: 4.78628
Sterimol/B4: 5.22769	Sterimol/L: 19.6596

Surface and Volume Properties
Accessible surface: 585.571	Positive charged surface: 302.909	Negative charged surface: 273.501	Volume: 313.5
Hydrophobic surface: 495.238	Hydrophilic surface: 90.333

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.