MMsINC Database Search


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MMsINC code: MMs01242293

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(CCN(C(=O)CC)c2ccc(cc2C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H22N2O3/c1-4-19(24)22(18-10-9-14(2)13-15(18)3)11-12-23-20(25)16-7-5-6-8-17(16)21(23)26/h5-10,13H,4,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1012 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.66869	SlogP: 3.34264	Reactive groups: 0

Topological Properties
Globularity: 0.0890874	Sterimol/B1: 1.969	Sterimol/B2: 3.52622	Sterimol/B3: 4.99279
Sterimol/B4: 9.33109	Sterimol/L: 17.0493

Surface and Volume Properties
Accessible surface: 617.843	Positive charged surface: 374.698	Negative charged surface: 243.145	Volume: 349.25
Hydrophobic surface: 504.049	Hydrophilic surface: 113.794

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.