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MMsINC code: MMs00968781

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(NCCc1ccc(cc1)C)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H21N3O/c1-14-6-8-15(9-7-14)12-13-20-19(23)11-10-18-21-16-4-2-3-5-17(16)22-18/h2-9H,10-13H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9348 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.02921	SlogP: 3.16276	Reactive groups: 0

Topological Properties
Globularity: 0.0227084	Sterimol/B1: 3.06938	Sterimol/B2: 3.30444	Sterimol/B3: 3.89933
Sterimol/B4: 4.49871	Sterimol/L: 21.6312

Surface and Volume Properties
Accessible surface: 618.398	Positive charged surface: 395.637	Negative charged surface: 222.761	Volume: 314.375
Hydrophobic surface: 528.469	Hydrophilic surface: 89.929

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.