MMsINC Database Search


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MMsINC code: MMs02652513

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

Oc1c2c(ccc1C(NC(=O)C)c1ccc(cc1)C(C)C)cccc2

InChI:

InChI=1/C22H23NO2/c1-14(2)16-8-10-18(11-9-16)21(23-15(3)24)20-13-12-17-6-4-5-7-19(17)22(20)25/h4-14,21,25H,1-3H3,(H,23,24)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6428 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -6.32656	SlogP: 4.9898	Reactive groups: 0

Topological Properties
Globularity: 0.152209	Sterimol/B1: 3.73483	Sterimol/B2: 4.58134	Sterimol/B3: 5.04481
Sterimol/B4: 7.53837	Sterimol/L: 15.5353

Surface and Volume Properties
Accessible surface: 612.104	Positive charged surface: 359.827	Negative charged surface: 241.345	Volume: 343.125
Hydrophobic surface: 503.926	Hydrophilic surface: 108.178

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.