MMsINC Database Search


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MMsINC code: MMs00691342

Type: Ionized
Formula: C₂₂H₃₁N₂O+

SMILES:

O(C)c1cc(C)c(cc1C)C[NH+]1CCN(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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.5 kcal/mol

Physical Properties
Molecular Weight: 339.503 g/mol	logS: -4.42169	SlogP: 3.10038	Reactive groups: 0

Topological Properties
Globularity: 0.0934263	Sterimol/B1: 2.87898	Sterimol/B2: 4.36588	Sterimol/B3: 5.20283
Sterimol/B4: 5.89591	Sterimol/L: 19.3199

Surface and Volume Properties
Accessible surface: 642.188	Positive charged surface: 479.3	Negative charged surface: 162.887	Volume: 374.625
Hydrophobic surface: 613.967	Hydrophilic surface: 28.221

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00691341
CHEMBRIDGE-ZINC01227632