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MMsINC code: MMs00421273

Type: Neutral
Formula: C₁₉H₂₇N₃O₂

SMILES:

O=C(NCC=C)CN1CCC(NC(=O)C)(CC1)c1ccc(cc1)C

InChI:

InChI=1/C19H27N3O2/c1-4-11-20-18(24)14-22-12-9-19(10-13-22,21-16(3)23)17-7-5-15(2)6-8-17/h4-8H,1,9-14H2,2-3H3,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5587 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -3.13136	SlogP: 2.03592	Reactive groups: 0

Topological Properties
Globularity: 0.0663743	Sterimol/B1: 2.62599	Sterimol/B2: 3.21114	Sterimol/B3: 4.71563
Sterimol/B4: 7.89215	Sterimol/L: 19.5899

Surface and Volume Properties
Accessible surface: 620.657	Positive charged surface: 419.531	Negative charged surface: 201.127	Volume: 339.875
Hydrophobic surface: 489.206	Hydrophilic surface: 131.451

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00421274
ASINEX-ZINC04981501