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MMsINC code: MMs02038161

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O(CC(O)CN1CCN(CC1)c1ncccc1)c1cccc(C)c1C

InChI:

InChI=1/C20H27N3O2/c1-16-6-5-7-19(17(16)2)25-15-18(24)14-22-10-12-23(13-11-22)20-8-3-4-9-21-20/h3-9,18,24H,10-15H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.343 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -2.68871	SlogP: 2.26034	Reactive groups: 0

Topological Properties
Globularity: 0.0220543	Sterimol/B1: 3.33991	Sterimol/B2: 3.40948	Sterimol/B3: 3.5018
Sterimol/B4: 5.79387	Sterimol/L: 20.8012

Surface and Volume Properties
Accessible surface: 644.688	Positive charged surface: 471.805	Negative charged surface: 172.883	Volume: 349
Hydrophobic surface: 581.496	Hydrophilic surface: 63.192

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

MMs02038162
IFLAB-ZINC04305099