MMsINC Database Search


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MMsINC code: MMs01860472

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

o1cccc1C(=O)N1CCN(CC1)CC(=O)c1c2cc(ccc2[nH]c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.216 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.08639	SlogP: 2.71002	Reactive groups: 0

Topological Properties
Globularity: 0.025432	Sterimol/B1: 2.04882	Sterimol/B2: 3.04272	Sterimol/B3: 3.54495
Sterimol/B4: 7.2768	Sterimol/L: 19.6856

Surface and Volume Properties
Accessible surface: 614.715	Positive charged surface: 385.788	Negative charged surface: 223.316	Volume: 339.375
Hydrophobic surface: 511.069	Hydrophilic surface: 103.646

Pharmacophoric Properties
Hydrogen bond donors: 1	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.