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MMsINC code: MMs00107746

Type: Neutral
Formula: C₂₀H₂₇N₃O

SMILES:

O=C(Nc1c2c(nc(CC)c1C)cccc2)CN1CCCCCC1

InChI:

InChI=1/C20H27N3O/c1-3-17-15(2)20(16-10-6-7-11-18(16)21-17)22-19(24)14-23-12-8-4-5-9-13-23/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.373 kcal/mol

Physical Properties
Molecular Weight: 325.456 g/mol	logS: -3.70495	SlogP: 3.92009	Reactive groups: 0

Topological Properties
Globularity: 0.0791757	Sterimol/B1: 2.50995	Sterimol/B2: 3.24538	Sterimol/B3: 4.31611
Sterimol/B4: 9.36602	Sterimol/L: 15.0383

Surface and Volume Properties
Accessible surface: 595.233	Positive charged surface: 422.022	Negative charged surface: 168.849	Volume: 341.75
Hydrophobic surface: 528.152	Hydrophilic surface: 67.081

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00107747
ASINEX-ZINC00282853