MMsINC Database Search


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MMsINC code: MMs00427427

Type: Ionized
Formula: C₂₁H₂₂ClN₂O₂+

SMILES:

Clc1cc(cc(OC)c1OCc1ccccc1)C[NH2+]Cc1ncccc1

InChI:

InChI=1/C21H21ClN2O2/c1-25-20-12-17(13-23-14-18-9-5-6-10-24-18)11-19(22)21(20)26-15-16-7-3-2-4-8-16/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)=81.9988 kcal/mol

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

Topological Properties
Globularity: 0.0552597	Sterimol/B1: 2.43149	Sterimol/B2: 2.51769	Sterimol/B3: 5.29557
Sterimol/B4: 7.56027	Sterimol/L: 20.3609

Surface and Volume Properties
Accessible surface: 669.809	Positive charged surface: 445.125	Negative charged surface: 224.684	Volume: 363.875
Hydrophobic surface: 624.851	Hydrophilic surface: 44.958

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

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Parent related molecule:

MMs00427426
ASINEX-ZINC04998079