MMsINC Database Search


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MMsINC code: MMs01206362

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C)c1cc(ccc1)Cn1c(C(=O)Nc2ccc(OC)cc2)c(cc1C)C

InChI:

InChI=1/C22H24N2O3/c1-15-12-16(2)24(14-17-6-5-7-20(13-17)27-4)21(15)22(25)23-18-8-10-19(26-3)11-9-18/h5-13H,14H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7537 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.18754	SlogP: 4.68914	Reactive groups: 0

Topological Properties
Globularity: 0.0743542	Sterimol/B1: 2.2409	Sterimol/B2: 2.26053	Sterimol/B3: 5.84263
Sterimol/B4: 9.16115	Sterimol/L: 17.8735

Surface and Volume Properties
Accessible surface: 642.066	Positive charged surface: 431.913	Negative charged surface: 210.152	Volume: 368
Hydrophobic surface: 580.755	Hydrophilic surface: 61.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.