MMsINC Database Search


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MMsINC code: MMs01856494

Type: Neutral
Formula: C₂₂H₂₃ClN₃O+

SMILES:

Clc1cccc(NC(=O)C[n+]2cc(n3CCCc23)-c2ccc(cc2)C)c1C

InChI:

InChI=1/C22H22ClN3O/c1-15-8-10-17(11-9-15)20-13-25(22-7-4-12-26(20)22)14-21(27)24-19-6-3-5-18(23)16(19)2/h3,5-6,8-11,13H,4,7,12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.466 kcal/mol

Physical Properties
Molecular Weight: 380.899 g/mol	logS: -5.73048	SlogP: 4.83051	Reactive groups: 0

Topological Properties
Globularity: 0.0851823	Sterimol/B1: 2.60875	Sterimol/B2: 4.21155	Sterimol/B3: 4.57982
Sterimol/B4: 8.53948	Sterimol/L: 19.4609

Surface and Volume Properties
Accessible surface: 658.03	Positive charged surface: 405.082	Negative charged surface: 252.948	Volume: 370.25
Hydrophobic surface: 595.06	Hydrophilic surface: 62.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.