MMsINC Database Search


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MMsINC code: MMs00616925

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NCc1ccc(cc1)C)c1ccc(cc1)CC

InChI:

InChI=1/C21H24N2O2/c1-3-16-8-10-19(11-9-16)23-14-18(12-20(23)24)21(25)22-13-17-6-4-15(2)5-7-17/h4-11,18H,3,12-14H2,1-2H3,(H,22,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4239 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.67175	SlogP: 3.49309	Reactive groups: 0

Topological Properties
Globularity: 0.0587524	Sterimol/B1: 2.25946	Sterimol/B2: 2.72388	Sterimol/B3: 5.4675
Sterimol/B4: 6.5205	Sterimol/L: 20.17

Surface and Volume Properties
Accessible surface: 640.354	Positive charged surface: 406.808	Negative charged surface: 233.546	Volume: 348.375
Hydrophobic surface: 539.298	Hydrophilic surface: 101.056

Pharmacophoric Properties
Hydrogen bond donors: 1	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.