MMsINC Database Search


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MMsINC code: MMs00092252

Type: Neutral
Formula: C₂₂H₁₇NO₂

SMILES:

O=C1N(C(=O)c2c3c1ccc1CCc(c13)cc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H17NO2/c1-12-3-8-16(11-13(12)2)23-21(24)17-9-6-14-4-5-15-7-10-18(22(23)25)20(17)19(14)15/h3,6-11H,4-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.669 kcal/mol

Physical Properties
Molecular Weight: 327.383 g/mol	logS: -7.43011	SlogP: 4.35578	Reactive groups: 0

Topological Properties
Globularity: 0.0672391	Sterimol/B1: 3.5083	Sterimol/B2: 4.82988	Sterimol/B3: 4.84727
Sterimol/B4: 4.86329	Sterimol/L: 16.0434

Surface and Volume Properties
Accessible surface: 561.168	Positive charged surface: 326.049	Negative charged surface: 224.552	Volume: 316
Hydrophobic surface: 501.387	Hydrophilic surface: 59.781

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.