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MMsINC code: MMs00334353

Type: Ionized
Formula: C₂₂H₂₄ClN₂O₂+

SMILES:

Clc1ccc(cc1)COc1ccc(cc1OCC)C[NH2+]Cc1ccncc1

InChI:

InChI=1/C22H23ClN2O2/c1-2-26-22-13-19(15-25-14-17-9-11-24-12-10-17)5-8-21(22)27-16-18-3-6-20(23)7-4-18/h3-13,25H,2,14-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8008 kcal/mol

Physical Properties
Molecular Weight: 383.899 g/mol	logS: -4.54091	SlogP: 4.7755	Reactive groups: 0

Topological Properties
Globularity: 0.0838155	Sterimol/B1: 2.47296	Sterimol/B2: 3.62393	Sterimol/B3: 4.9184
Sterimol/B4: 8.38746	Sterimol/L: 20.2501

Surface and Volume Properties
Accessible surface: 717.161	Positive charged surface: 469.859	Negative charged surface: 247.302	Volume: 380.625
Hydrophobic surface: 639.302	Hydrophilic surface: 77.859

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:

MMs00334352
ASINEX-ZINC04413583