MMsINC Database Search


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MMsINC code: MMs01767409

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C)c1cc2C=C(CN(C(=O)c3ccncc3)C(C)C)C(=O)Nc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=249.287 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.50592	SlogP: 2.9765	Reactive groups: 0

Topological Properties
Globularity: 0.125927	Sterimol/B1: 3.93643	Sterimol/B2: 4.15971	Sterimol/B3: 4.16302
Sterimol/B4: 7.18982	Sterimol/L: 15.292

Surface and Volume Properties
Accessible surface: 570.148	Positive charged surface: 400.495	Negative charged surface: 169.653	Volume: 330.75
Hydrophobic surface: 429.638	Hydrophilic surface: 140.51

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.