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MMsINC code: MMs03647300

Type: Neutral
Formula: C₂₀H₂₇N₃O

SMILES:

O=C(N)c1c(-c2ncccc2)c(n(c1C)C1CCCCCCC1)C

InChI:

InChI=1/C20H27N3O/c1-14-18(17-12-8-9-13-22-17)19(20(21)24)15(2)23(14)16-10-6-4-3-5-7-11-16/h8-9,12-13,16H,3-7,10-11H2,1-2H3,(H2,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.354 kcal/mol

Physical Properties
Molecular Weight: 325.456 g/mol	logS: -4.23963	SlogP: 4.64674	Reactive groups: 0

Topological Properties
Globularity: 0.0977192	Sterimol/B1: 3.06669	Sterimol/B2: 3.80449	Sterimol/B3: 4.31001
Sterimol/B4: 7.25976	Sterimol/L: 15.1234

Surface and Volume Properties
Accessible surface: 562.693	Positive charged surface: 381.874	Negative charged surface: 180.819	Volume: 334.375
Hydrophobic surface: 461.035	Hydrophilic surface: 101.658

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.