MMsINC Database Search


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MMsINC code: MMs01721376

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)CCNC(=O)COc1nc(nc2c1cccc2)C

InChI:

InChI=1/C20H21N3O3/c1-14-22-18-6-4-3-5-17(18)20(23-14)26-13-19(24)21-12-11-15-7-9-16(25-2)10-8-15/h3-10H,11-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6889 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.54067	SlogP: 2.68449	Reactive groups: 0

Topological Properties
Globularity: 0.0250678	Sterimol/B1: 2.05111	Sterimol/B2: 3.0492	Sterimol/B3: 4.32982
Sterimol/B4: 8.88999	Sterimol/L: 21.3156

Surface and Volume Properties
Accessible surface: 663.432	Positive charged surface: 445.844	Negative charged surface: 212.278	Volume: 343.125
Hydrophobic surface: 559.093	Hydrophilic surface: 104.339

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.