MMsINC Database Search


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MMsINC code: MMs01942864

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(C)c1cc2c(n(CC)c(C)c2C(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C21H24N2O2/c1-4-23-15(2)20(18-14-17(25-3)10-11-19(18)23)21(24)22-13-12-16-8-6-5-7-9-16/h5-11,14H,4,12-13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2592 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.23527	SlogP: 4.21709	Reactive groups: 0

Topological Properties
Globularity: 0.0388261	Sterimol/B1: 2.09475	Sterimol/B2: 2.28238	Sterimol/B3: 5.32562
Sterimol/B4: 10.1846	Sterimol/L: 16.9797

Surface and Volume Properties
Accessible surface: 640.563	Positive charged surface: 413.57	Negative charged surface: 221.584	Volume: 348.25
Hydrophobic surface: 564.52	Hydrophilic surface: 76.043

Pharmacophoric Properties
Hydrogen bond donors: 1	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.