MMsINC Database Search


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MMsINC code: MMs00690886

Type: Ionized
Formula: C₂₂H₃₁N₂O₂+

SMILES:

O(CC)c1ccccc1N1CC[NH+](CC1)Cc1cc(C)c(OC)cc1C

InChI:

InChI=1/C22H30N2O2/c1-5-26-21-9-7-6-8-20(21)24-12-10-23(11-13-24)16-19-14-18(3)22(25-4)15-17(19)2/h6-9,14-15H,5,10-13,16H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.196 kcal/mol

Physical Properties
Molecular Weight: 355.502 g/mol	logS: -4.16489	SlogP: 2.88224	Reactive groups: 0

Topological Properties
Globularity: 0.0598912	Sterimol/B1: 2.52755	Sterimol/B2: 3.10103	Sterimol/B3: 4.13582
Sterimol/B4: 8.42332	Sterimol/L: 18.6816

Surface and Volume Properties
Accessible surface: 655.352	Positive charged surface: 501.239	Negative charged surface: 154.113	Volume: 385.375
Hydrophobic surface: 609.752	Hydrophilic surface: 45.6

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00690885
CHEMBRIDGE-ZINC01227015