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MMsINC code: MMs00617907

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O(CC(O)CN1CCN(CC1)c1ncccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H27N3O2/c1-16-6-7-19(13-17(16)2)25-15-18(24)14-22-9-11-23(12-10-22)20-5-3-4-8-21-20/h3-8,13,18,24H,9-12,14-15H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.786 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -3.00216	SlogP: 2.26034	Reactive groups: 0

Topological Properties
Globularity: 0.0249715	Sterimol/B1: 2.74638	Sterimol/B2: 3.69573	Sterimol/B3: 4.05055
Sterimol/B4: 5.03028	Sterimol/L: 21.2421

Surface and Volume Properties
Accessible surface: 652.908	Positive charged surface: 471.363	Negative charged surface: 181.545	Volume: 349.75
Hydrophobic surface: 582.456	Hydrophilic surface: 70.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00617908
CHEMBRIDGE-ZINC00448155