MMsINC Database Search


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MMsINC code: MMs01456915

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)CC)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C20H21N3O3/c1-3-14-9-11-16(12-10-14)21-17(24)13-23-18(25)20(2,22-19(23)26)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,21,24)(H,22,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4877 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -5.11517	SlogP: 2.96617	Reactive groups: 0

Topological Properties
Globularity: 0.0775108	Sterimol/B1: 3.41644	Sterimol/B2: 4.82135	Sterimol/B3: 5.06849
Sterimol/B4: 5.81355	Sterimol/L: 16.9723

Surface and Volume Properties
Accessible surface: 626.039	Positive charged surface: 374.919	Negative charged surface: 251.12	Volume: 338.125
Hydrophobic surface: 461.978	Hydrophilic surface: 164.061

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.