MMsINC Database Search


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MMsINC code: MMs01457449

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)NCc2ccccc2)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C20H21N3O3/c1-14-8-10-16(11-9-14)20(2)18(25)23(19(26)22-20)13-17(24)21-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,21,24)(H,22,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2509 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.54399	SlogP: 2.65632	Reactive groups: 0

Topological Properties
Globularity: 0.0492072	Sterimol/B1: 2.53642	Sterimol/B2: 2.9858	Sterimol/B3: 4.856
Sterimol/B4: 5.86943	Sterimol/L: 19.9344

Surface and Volume Properties
Accessible surface: 634.347	Positive charged surface: 371.729	Negative charged surface: 262.618	Volume: 339.375
Hydrophobic surface: 483.009	Hydrophilic surface: 151.338

Pharmacophoric Properties
Hydrogen bond donors: 2	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.