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MMsINC code: MMs00744644

Type: Neutral
Formula: C₂₄H₃₁N₃O

SMILES:

OC(CN1CCN(CC1)Cc1ccccc1)Cn1c2c(cccc2)c(C)c1C

InChI:

InChI=1/C24H31N3O/c1-19-20(2)27(24-11-7-6-10-23(19)24)18-22(28)17-26-14-12-25(13-15-26)16-21-8-4-3-5-9-21/h3-11,22,28H,12-18H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.256 kcal/mol

Physical Properties
Molecular Weight: 377.532 g/mol	logS: -3.55263	SlogP: 3.96964	Reactive groups: 0

Topological Properties
Globularity: 0.0741607	Sterimol/B1: 2.18388	Sterimol/B2: 5.18434	Sterimol/B3: 5.42454
Sterimol/B4: 6.14169	Sterimol/L: 18.1157

Surface and Volume Properties
Accessible surface: 690.195	Positive charged surface: 465.94	Negative charged surface: 218.45	Volume: 399.5
Hydrophobic surface: 650.979	Hydrophilic surface: 39.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00744645
CHEMBRIDGE-ZINC02979788