MMsINC Database Search


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MMsINC code: MMs01059933

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(C)c1cc(ccc1)CNC(=O)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C21H24N2O2/c1-5-23-15(3)14(2)19-12-17(9-10-20(19)23)21(24)22-13-16-7-6-8-18(11-16)25-4/h6-12H,5,13H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8678 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.33427	SlogP: 4.74944	Reactive groups: 0

Topological Properties
Globularity: 0.0467446	Sterimol/B1: 2.53803	Sterimol/B2: 3.17872	Sterimol/B3: 5.0822
Sterimol/B4: 7.68243	Sterimol/L: 18.5233

Surface and Volume Properties
Accessible surface: 637.766	Positive charged surface: 416.323	Negative charged surface: 216.221	Volume: 348.5
Hydrophobic surface: 553.481	Hydrophilic surface: 84.285

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.