MMsINC Database Search


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MMsINC code: MMs02141070

Type: Ionized
Formula: C₂₁H₂₅N₂O+

SMILES:

O(C)c1ccccc1C1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H24N2O/c1-24-21-9-5-3-7-19(21)16-10-12-23(13-11-16)15-17-14-22-20-8-4-2-6-18(17)20/h2-9,14,16,22H,10-13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1112 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -3.82853	SlogP: 3.4054	Reactive groups: 0

Topological Properties
Globularity: 0.0966846	Sterimol/B1: 2.48096	Sterimol/B2: 3.6691	Sterimol/B3: 4.63441
Sterimol/B4: 7.39927	Sterimol/L: 16.85

Surface and Volume Properties
Accessible surface: 608.057	Positive charged surface: 431.108	Negative charged surface: 174.079	Volume: 340
Hydrophobic surface: 543.362	Hydrophilic surface: 64.695

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02141069
MAYBRIDGE-ZINC00147864