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MMsINC code: MMs01191031

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(NCC(C)C)c1n(c2c(c1)cc(N)cc2)Cc1ccccc1

InChI:

InChI=1/C20H23N3O/c1-14(2)12-22-20(24)19-11-16-10-17(21)8-9-18(16)23(19)13-15-6-4-3-5-7-15/h3-11,14H,12-13,21H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2517 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -4.08737	SlogP: 3.924	Reactive groups: 0

Topological Properties
Globularity: 0.0881574	Sterimol/B1: 2.1667	Sterimol/B2: 4.97057	Sterimol/B3: 5.25915
Sterimol/B4: 7.594	Sterimol/L: 15.4163

Surface and Volume Properties
Accessible surface: 596.064	Positive charged surface: 376.199	Negative charged surface: 213.796	Volume: 331.125
Hydrophobic surface: 455.627	Hydrophilic surface: 140.437

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.