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MMsINC code: MMs01887456

Type: Ionized
Formula: C₂₁H₂₂ClN₂O₂+

SMILES:

Clc1ccccc1COc1ccc(cc1OC)C[NH2+]Cc1ncccc1

InChI:

InChI=1/C21H21ClN2O2/c1-25-21-12-16(13-23-14-18-7-4-5-11-24-18)9-10-20(21)26-15-17-6-2-3-8-19(17)22/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)=77.4366 kcal/mol

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

Topological Properties
Globularity: 0.0765494	Sterimol/B1: 2.3816	Sterimol/B2: 2.49052	Sterimol/B3: 6.24924
Sterimol/B4: 7.69685	Sterimol/L: 20.1789

Surface and Volume Properties
Accessible surface: 682.732	Positive charged surface: 446.944	Negative charged surface: 235.787	Volume: 361.625
Hydrophobic surface: 644.595	Hydrophilic surface: 38.137

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:

MMs01887455
IBS-ZINC04622057