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MMsINC code: MMs01958516

Type: Neutral
Formula: C₂₂H₃₀N₂O

SMILES:

O(CCN1CCCCC1c1cccnc1)c1cc(ccc1C)C(C)C

InChI:

InChI=1/C22H30N2O/c1-17(2)19-10-9-18(3)22(15-19)25-14-13-24-12-5-4-8-21(24)20-7-6-11-23-16-20/h6-7,9-11,15-17,21H,4-5,8,12-14H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0809 kcal/mol

Physical Properties
Molecular Weight: 338.495 g/mol	logS: -4.26189	SlogP: 5.21492	Reactive groups: 0

Topological Properties
Globularity: 0.125112	Sterimol/B1: 2.30024	Sterimol/B2: 3.76908	Sterimol/B3: 5.97307
Sterimol/B4: 7.66958	Sterimol/L: 15.6783

Surface and Volume Properties
Accessible surface: 635.714	Positive charged surface: 465.12	Negative charged surface: 170.594	Volume: 365.5
Hydrophobic surface: 581.534	Hydrophilic surface: 54.18

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01958517
IBS-ZINC06624440