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MMsINC code: MMs03300089

Type: Ionized
Formula: C₂₃H₂₅ClN₃O₂+

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(C(=O)NCC[NH+]2CCOCC2)c1C

InChI:

InChI=1/C23H24ClN3O2/c1-16-21(23(28)25-10-11-27-12-14-29-15-13-27)19-4-2-3-5-20(19)26-22(16)17-6-8-18(24)9-7-17/h2-9H,10-15H2,1H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.966 kcal/mol

Physical Properties
Molecular Weight: 410.925 g/mol	logS: -5.57447	SlogP: 2.50852	Reactive groups: 0

Topological Properties
Globularity: 0.0434563	Sterimol/B1: 2.8492	Sterimol/B2: 3.28948	Sterimol/B3: 4.13348
Sterimol/B4: 9.03967	Sterimol/L: 19.7806

Surface and Volume Properties
Accessible surface: 690.106	Positive charged surface: 435.022	Negative charged surface: 248.998	Volume: 396.125
Hydrophobic surface: 603.421	Hydrophilic surface: 86.685

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03300088
PUBCHEM-ZINC05531762