MMsINC Database Search


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MMsINC code: MMs01604433

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C1N(NC(=O)c2c1cccc2)CC(=O)N(Cc1ccc(cc1)CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6932 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.65553	SlogP: 2.27457	Reactive groups: 0

Topological Properties
Globularity: 0.059825	Sterimol/B1: 3.0656	Sterimol/B2: 3.10392	Sterimol/B3: 3.81143
Sterimol/B4: 8.2103	Sterimol/L: 16.9244

Surface and Volume Properties
Accessible surface: 613.504	Positive charged surface: 394.852	Negative charged surface: 218.653	Volume: 338.75
Hydrophobic surface: 463.975	Hydrophilic surface: 149.529

Pharmacophoric Properties
Hydrogen bond donors: 1	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.