MMsINC Database Search


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MMsINC code: MMs01516510

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(CC(=O)N\N=C\1/c2c(N(CC)C/1=O)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C20H21N3O3/c1-3-14-9-11-15(12-10-14)26-13-18(24)21-22-19-16-7-5-6-8-17(16)23(4-2)20(19)25/h5-12H,3-4,13H2,1-2H3,(H,21,24)/b22-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.696 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -5.47506	SlogP: 2.51477	Reactive groups: 0

Topological Properties
Globularity: 0.0183795	Sterimol/B1: 2.11386	Sterimol/B2: 3.84625	Sterimol/B3: 4.74774
Sterimol/B4: 5.28877	Sterimol/L: 20.7697

Surface and Volume Properties
Accessible surface: 651.008	Positive charged surface: 390.752	Negative charged surface: 260.257	Volume: 342.25
Hydrophobic surface: 485.991	Hydrophilic surface: 165.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.