MMsINC Database Search


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MMsINC code: MMs02685169

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

Oc1ccc2c(cccc2)c1C(NC(=O)C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C22H23NO2/c1-14(2)22(25)23-21(17-10-8-15(3)9-11-17)20-18-7-5-4-6-16(18)12-13-19(20)24/h4-14,21,24H,1-3H3,(H,23,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3245 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -5.69966	SlogP: 4.81092	Reactive groups: 0

Topological Properties
Globularity: 0.277991	Sterimol/B1: 2.96818	Sterimol/B2: 4.3909	Sterimol/B3: 5.31003
Sterimol/B4: 9.97857	Sterimol/L: 14.2974

Surface and Volume Properties
Accessible surface: 595.964	Positive charged surface: 350.614	Negative charged surface: 237.183	Volume: 341.875
Hydrophobic surface: 514.977	Hydrophilic surface: 80.987

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.