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MMsINC code: MMs00334411

Type: Ionized
Formula: C₂₁H₂₂ClN₂O₂+

SMILES:

Clc1cc(ccc1)COc1ccc(cc1OC)C[NH2+]Cc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6649 kcal/mol

Physical Properties
Molecular Weight: 369.872 g/mol	logS: -4.2137	SlogP: 4.3854	Reactive groups: 0

Topological Properties
Globularity: 0.081336	Sterimol/B1: 2.3441	Sterimol/B2: 2.82362	Sterimol/B3: 5.75499
Sterimol/B4: 7.42901	Sterimol/L: 19.1839

Surface and Volume Properties
Accessible surface: 682.491	Positive charged surface: 456.343	Negative charged surface: 226.148	Volume: 364.125
Hydrophobic surface: 623.959	Hydrophilic surface: 58.532

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:

MMs00334410
ASINEX-ZINC04413630