MMsINC Database Search


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MMsINC code: MMs00334395

Type: Ionized
Formula: C₂₁H₂₂ClN₂O₂+

SMILES:

Clc1cc(ccc1)COc1ccc(cc1OC)C[NH2+]Cc1cccnc1

InChI:

InChI=1/C21H21ClN2O2/c1-25-21-11-16(12-24-14-18-5-3-9-23-13-18)7-8-20(21)26-15-17-4-2-6-19(22)10-17/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)=77.9608 kcal/mol

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

Topological Properties
Globularity: 0.0855684	Sterimol/B1: 2.25139	Sterimol/B2: 3.81411	Sterimol/B3: 5.36493
Sterimol/B4: 7.62128	Sterimol/L: 19.4669

Surface and Volume Properties
Accessible surface: 687.372	Positive charged surface: 450.648	Negative charged surface: 236.724	Volume: 364.75
Hydrophobic surface: 629.491	Hydrophilic surface: 57.881

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:

MMs00334394
ASINEX-ZINC04413616