MMsINC Database Search


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MMsINC code: MMs01545463

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)NC(c2ccccc2)c2ccccc2)C(=O)NC1(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9324 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.39728	SlogP: 2.3181	Reactive groups: 0

Topological Properties
Globularity: 0.110197	Sterimol/B1: 3.17342	Sterimol/B2: 4.4279	Sterimol/B3: 4.68972
Sterimol/B4: 6.73641	Sterimol/L: 16.4767

Surface and Volume Properties
Accessible surface: 623.895	Positive charged surface: 359.024	Negative charged surface: 264.871	Volume: 343.5
Hydrophobic surface: 460.812	Hydrophilic surface: 163.083

Pharmacophoric Properties
Hydrogen bond donors: 2	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.