MMsINC Database Search


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MMsINC code: MMs00516565

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O1c2c(c3c(n(C)c(C)c3C(OCC)=O)cc2)CN(C1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3918 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.13519	SlogP: 4.90752	Reactive groups: 0

Topological Properties
Globularity: 0.0826242	Sterimol/B1: 2.26514	Sterimol/B2: 2.50047	Sterimol/B3: 5.6072
Sterimol/B4: 10.509	Sterimol/L: 16.5858

Surface and Volume Properties
Accessible surface: 638.378	Positive charged surface: 413.12	Negative charged surface: 220.576	Volume: 362.625
Hydrophobic surface: 550.408	Hydrophilic surface: 87.97

Pharmacophoric Properties
Hydrogen bond donors: 0	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.