MMsINC Database Search


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MMsINC code: MMs01925361

Type: Neutral
Formula: C₂₃H₂₅ClN₃O+

SMILES:

Clc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C23H24ClN3O/c1-16(2)17-7-11-20(12-8-17)25-22(28)15-26-14-21(27-13-3-4-23(26)27)18-5-9-19(24)10-6-18/h5-12,14,16H,3-4,13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.383 kcal/mol

Physical Properties
Molecular Weight: 394.926 g/mol	logS: -6.60045	SlogP: 5.33707	Reactive groups: 0

Topological Properties
Globularity: 0.0779281	Sterimol/B1: 4.07664	Sterimol/B2: 4.48227	Sterimol/B3: 4.49468
Sterimol/B4: 7.12251	Sterimol/L: 19.8655

Surface and Volume Properties
Accessible surface: 695.05	Positive charged surface: 438.608	Negative charged surface: 256.442	Volume: 389.75
Hydrophobic surface: 586.383	Hydrophilic surface: 108.667

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.