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MMsINC code: MMs01944549

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O=C(Nc1cc2c(cc1)cccc2)CCn1c2c(nc1)cccc2

InChI:

InChI=1/C20H17N3O/c24-20(11-12-23-14-21-18-7-3-4-8-19(18)23)22-17-10-9-15-5-1-2-6-16(15)13-17/h1-10,13-14H,11-12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6165 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -5.45482	SlogP: 4.4847	Reactive groups: 0

Topological Properties
Globularity: 0.0330928	Sterimol/B1: 2.59058	Sterimol/B2: 3.62731	Sterimol/B3: 4.0131
Sterimol/B4: 4.94793	Sterimol/L: 18.9301

Surface and Volume Properties
Accessible surface: 584.402	Positive charged surface: 341.621	Negative charged surface: 231.298	Volume: 313.125
Hydrophobic surface: 513.798	Hydrophilic surface: 70.604

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