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MMsINC code: MMs01701569

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)c1cc(N(C)C)ccc1

InChI:

InChI=1/C19H21N3O/c1-22(2)16-7-5-6-14(12-16)19(23)20-11-10-15-13-21-18-9-4-3-8-17(15)18/h3-9,12-13,21H,10-11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1856 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -3.57769	SlogP: 3.20637	Reactive groups: 0

Topological Properties
Globularity: 0.0563954	Sterimol/B1: 3.96084	Sterimol/B2: 3.96869	Sterimol/B3: 4.00668
Sterimol/B4: 4.70642	Sterimol/L: 18.6941

Surface and Volume Properties
Accessible surface: 594.987	Positive charged surface: 398.837	Negative charged surface: 191.151	Volume: 314.375
Hydrophobic surface: 507.153	Hydrophilic surface: 87.834

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.