MMsINC Database Search


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MMsINC code: MMs00329666

Type: Ionized
Formula: C₂₁H₂₂ClN₂O₂+

SMILES:

Clc1cc(ccc1)COc1ccc(cc1OC)C[NH2+]Cc1ncccc1

InChI:

InChI=1/C21H21ClN2O2/c1-25-21-12-16(13-23-14-19-7-2-3-10-24-19)8-9-20(21)26-15-17-5-4-6-18(22)11-17/h2-12,23H,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.371 kcal/mol

Physical Properties
Molecular Weight: 369.872 g/mol	logS: -4.36662	SlogP: 4.3854	Reactive groups: 0

Topological Properties
Globularity: 0.0750481	Sterimol/B1: 2.35039	Sterimol/B2: 3.59156	Sterimol/B3: 6.39231
Sterimol/B4: 6.58911	Sterimol/L: 20.0158

Surface and Volume Properties
Accessible surface: 681.28	Positive charged surface: 445.746	Negative charged surface: 235.534	Volume: 362
Hydrophobic surface: 641.255	Hydrophilic surface: 40.025

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00329665
ASINEX-ZINC04384965