MMsINC Database Search


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MMsINC code: MMs00438025

Type: Ionized
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O(CC)c1c(cccc1OC)C[NH2+]CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H24N2O2/c1-3-24-20-16(7-6-10-19(20)23-2)13-21-12-11-15-14-22-18-9-5-4-8-17(15)18/h4-10,14,21-22H,3,11-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9069 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -3.64823	SlogP: 3.14767	Reactive groups: 0

Topological Properties
Globularity: 0.0505929	Sterimol/B1: 2.52319	Sterimol/B2: 2.85381	Sterimol/B3: 3.87889
Sterimol/B4: 7.30822	Sterimol/L: 17.2832

Surface and Volume Properties
Accessible surface: 607.284	Positive charged surface: 428.762	Negative charged surface: 173.099	Volume: 341.375
Hydrophobic surface: 517.285	Hydrophilic surface: 89.999

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00438024
ASINEX-ZINC05019966