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MMsINC code: MMs00617954

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O(CC(O)CN1CCN(CC1)c1ncccc1)c1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.519 kcal/mol

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

Topological Properties
Globularity: 0.0284122	Sterimol/B1: 2.24392	Sterimol/B2: 2.59125	Sterimol/B3: 4.40469
Sterimol/B4: 7.22317	Sterimol/L: 20.7012

Surface and Volume Properties
Accessible surface: 654.349	Positive charged surface: 478.99	Negative charged surface: 175.359	Volume: 352.125
Hydrophobic surface: 585.35	Hydrophilic surface: 68.999

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

MMs00617955
CHEMBRIDGE-ZINC00448326