MMsINC Database Search


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MMsINC code: MMs02143831

Type: Ionized
Formula: C₂₀H₂₄N₃O+

SMILES:

O=C(N1CCc2c1cccc2)C[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H23N3O/c24-20(23-11-10-17-6-4-5-9-19(17)23)16-21-12-14-22(15-13-21)18-7-2-1-3-8-18/h1-9H,10-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.573 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -3.40894	SlogP: 0.98077	Reactive groups: 0

Topological Properties
Globularity: 0.0732464	Sterimol/B1: 3.43731	Sterimol/B2: 4.34887	Sterimol/B3: 4.98722
Sterimol/B4: 5.02293	Sterimol/L: 18.359

Surface and Volume Properties
Accessible surface: 599.407	Positive charged surface: 421.803	Negative charged surface: 177.604	Volume: 333.75
Hydrophobic surface: 543.75	Hydrophilic surface: 55.657

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

search links for this molecule:

Parent related molecule:

MMs02143830
MAYBRIDGE-ZINC00159551