MMsINC Database Search


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MMsINC code: MMs00243319

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C1Nc2c(C=C1CN(CCO)C(=O)Nc1ccccc1)cc(cc2)C

InChI:

InChI=1/C20H21N3O3/c1-14-7-8-18-15(11-14)12-16(19(25)22-18)13-23(9-10-24)20(26)21-17-5-3-2-4-6-17/h2-8,11-12,24H,9-10,13H2,1H3,(H,21,26)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0835 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.22782	SlogP: 2.85692	Reactive groups: 0

Topological Properties
Globularity: 0.0908468	Sterimol/B1: 3.16167	Sterimol/B2: 3.48752	Sterimol/B3: 4.24798
Sterimol/B4: 8.54172	Sterimol/L: 15.0027

Surface and Volume Properties
Accessible surface: 618.113	Positive charged surface: 403.131	Negative charged surface: 214.982	Volume: 338.375
Hydrophobic surface: 497.543	Hydrophilic surface: 120.57

Pharmacophoric Properties
Hydrogen bond donors: 3	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.