MMsINC Database Search


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MMsINC code: MMs01059902

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(C)c1ccccc1CCNC(=O)c1cc2c(n(C)c(C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8571 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.06853	SlogP: 4.13541	Reactive groups: 0

Topological Properties
Globularity: 0.0606597	Sterimol/B1: 2.01681	Sterimol/B2: 4.02284	Sterimol/B3: 5.59947
Sterimol/B4: 7.0207	Sterimol/L: 19.3124

Surface and Volume Properties
Accessible surface: 637.701	Positive charged surface: 430.147	Negative charged surface: 201.748	Volume: 346.875
Hydrophobic surface: 586.133	Hydrophilic surface: 51.568

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.