MMsINC Database Search


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MMsINC code: MMs01260206

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)NCc2ccc(cc2)C)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C20H21N3O3/c1-14-7-9-16(10-8-14)12-21-18(24)13-23-19(25)17(22-20(23)26)11-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H,21,24)(H,22,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7801 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.27825	SlogP: 2.04069	Reactive groups: 0

Topological Properties
Globularity: 0.0250582	Sterimol/B1: 2.83633	Sterimol/B2: 3.81613	Sterimol/B3: 3.96586
Sterimol/B4: 4.20883	Sterimol/L: 21.6479

Surface and Volume Properties
Accessible surface: 653.24	Positive charged surface: 385.168	Negative charged surface: 268.072	Volume: 338.875
Hydrophobic surface: 503.525	Hydrophilic surface: 149.715

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.