MMsINC Database Search


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MMsINC code: MMs01291002

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(C(Cc2ccccc2)C(=O)NCC(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H22N2O3/c1-14(2)13-22-19(24)18(12-15-8-4-3-5-9-15)23-20(25)16-10-6-7-11-17(16)21(23)26/h3-11,14,18H,12-13H2,1-2H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1447 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.66742	SlogP: 2.66607	Reactive groups: 0

Topological Properties
Globularity: 0.0807132	Sterimol/B1: 3.32493	Sterimol/B2: 4.42761	Sterimol/B3: 5.92114
Sterimol/B4: 6.05681	Sterimol/L: 16.018

Surface and Volume Properties
Accessible surface: 611.25	Positive charged surface: 357.881	Negative charged surface: 253.369	Volume: 345.25
Hydrophobic surface: 489.202	Hydrophilic surface: 122.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.