MMsINC Database Search


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MMsINC code: MMs00196731

Type: Ionized
Formula: C₂₂H₂₂ClN₂O+

SMILES:

Clc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H21ClN2O/c23-19-10-8-17(9-11-19)16-24-12-14-25(15-13-24)22(26)21-7-3-5-18-4-1-2-6-20(18)21/h1-11H,12-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7582 kcal/mol

Physical Properties
Molecular Weight: 365.884 g/mol	logS: -5.82743	SlogP: 3.3005	Reactive groups: 0

Topological Properties
Globularity: 0.155163	Sterimol/B1: 2.68246	Sterimol/B2: 3.2497	Sterimol/B3: 6.42897
Sterimol/B4: 7.29919	Sterimol/L: 16.3584

Surface and Volume Properties
Accessible surface: 624.981	Positive charged surface: 359.894	Negative charged surface: 258.473	Volume: 361.75
Hydrophobic surface: 575.886	Hydrophilic surface: 49.095

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00196730
ASINEX-ZINC00860151