MMsINC Database Search


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MMsINC code: MMs00589381

Type: Neutral
Formula: C₂₂H₁₇NO₂

SMILES:

O(C)c1c2c(cccc2)c(NC(=O)c2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C22H17NO2/c1-25-21-13-12-20(18-8-4-5-9-19(18)21)23-22(24)17-11-10-15-6-2-3-7-16(15)14-17/h2-14H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.313 kcal/mol

Physical Properties
Molecular Weight: 327.383 g/mol	logS: -7.16101	SlogP: 5.2539	Reactive groups: 0

Topological Properties
Globularity: 0.0111261	Sterimol/B1: 2.04545	Sterimol/B2: 2.45124	Sterimol/B3: 2.90109
Sterimol/B4: 8.36408	Sterimol/L: 18.024

Surface and Volume Properties
Accessible surface: 578.178	Positive charged surface: 323.628	Negative charged surface: 232.383	Volume: 321.875
Hydrophobic surface: 544.031	Hydrophilic surface: 34.147

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.