MMsINC Database Search


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MMsINC code: MMs01520107

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)NCc2ccccc2)C(=O)NC1CCc1ccccc1

InChI:

InChI=1/C20H21N3O3/c24-18(21-13-16-9-5-2-6-10-16)14-23-19(25)17(22-20(23)26)12-11-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,21,24)(H,22,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2856 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.0061	SlogP: 2.12237	Reactive groups: 0

Topological Properties
Globularity: 0.0587413	Sterimol/B1: 2.41511	Sterimol/B2: 3.53222	Sterimol/B3: 4.18711
Sterimol/B4: 7.30335	Sterimol/L: 19.3197

Surface and Volume Properties
Accessible surface: 642.719	Positive charged surface: 380.605	Negative charged surface: 262.114	Volume: 341.625
Hydrophobic surface: 490.771	Hydrophilic surface: 151.948

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.