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MMsINC code: MMs00691341

Type: Neutral
Formula: C₂₂H₃₀N₂O

SMILES:

O(C)c1cc(C)c(cc1C)CN1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C22H30N2O/c1-16-7-6-8-21(19(16)4)24-11-9-23(10-12-24)15-20-13-18(3)22(25-5)14-17(20)2/h6-8,13-14H,9-12,15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.964 kcal/mol

Physical Properties
Molecular Weight: 338.495 g/mol	logS: -4.44608	SlogP: 4.51748	Reactive groups: 0

Topological Properties
Globularity: 0.108935	Sterimol/B1: 2.93178	Sterimol/B2: 4.14691	Sterimol/B3: 5.27124
Sterimol/B4: 5.38835	Sterimol/L: 18.0201

Surface and Volume Properties
Accessible surface: 631.477	Positive charged surface: 467.834	Negative charged surface: 163.643	Volume: 367
Hydrophobic surface: 610.996	Hydrophilic surface: 20.481

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00691342
CHEMBRIDGE-ZINC01227632