MMsINC Database Search


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MMsINC code: MMs00919298

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2c1cccc2)CC(=O)NCCOC

InChI:

InChI=1/C20H21N3O4/c1-27-12-11-21-18(24)14-22-17-10-6-5-9-16(17)19(25)23(20(22)26)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.203 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -3.80903	SlogP: 2.298	Reactive groups: 0

Topological Properties
Globularity: 0.0687494	Sterimol/B1: 2.6276	Sterimol/B2: 4.34955	Sterimol/B3: 4.82279
Sterimol/B4: 8.04237	Sterimol/L: 18.2488

Surface and Volume Properties
Accessible surface: 638.489	Positive charged surface: 434.278	Negative charged surface: 204.211	Volume: 347.375
Hydrophobic surface: 534.826	Hydrophilic surface: 103.663

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.