MMsINC Database Search


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MMsINC code: MMs02141757

Type: Ionized
Formula: C₂₀H₂₄N₃O+

SMILES:

O(C)c1ccccc1N1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H23N3O/c1-24-20-9-5-4-8-19(20)23-12-10-22(11-13-23)15-16-14-21-18-7-3-2-6-17(16)18/h2-9,14,21H,10-13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.087 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -3.44281	SlogP: 2.348	Reactive groups: 0

Topological Properties
Globularity: 0.0698654	Sterimol/B1: 2.2671	Sterimol/B2: 3.22932	Sterimol/B3: 3.86467
Sterimol/B4: 7.27987	Sterimol/L: 17.1673

Surface and Volume Properties
Accessible surface: 587	Positive charged surface: 426.224	Negative charged surface: 157.435	Volume: 336.875
Hydrophobic surface: 517.022	Hydrophilic surface: 69.978

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:

MMs02141756
MAYBRIDGE-ZINC00151279