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MMsINC code: MMs00428698

Type: Ionized
Formula: C₂₁H₂₂ClN₂O₂+

SMILES:

Clc1cc(cc(OC)c1OCc1cccnc1)C[NH2+]Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2678 kcal/mol

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

Topological Properties
Globularity: 0.0689948	Sterimol/B1: 2.24897	Sterimol/B2: 2.83733	Sterimol/B3: 5.48952
Sterimol/B4: 8.10089	Sterimol/L: 19.6421

Surface and Volume Properties
Accessible surface: 667.561	Positive charged surface: 440.887	Negative charged surface: 226.674	Volume: 365.5
Hydrophobic surface: 608.848	Hydrophilic surface: 58.713

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:

MMs00428697
ASINEX-ZINC04999711