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MMsINC code: MMs01005168

Type: Ionized
Formula: C₂₃H₂₅ClN₃O₂+

SMILES:

Clc1cc(N2CC[NH+](CC2)CC(=O)c2cc3n(ccc3cc2)C(=O)C)c(cc1)C

InChI:

InChI=1/C23H24ClN3O2/c1-16-3-6-20(24)14-21(16)26-11-9-25(10-12-26)15-23(29)19-5-4-18-7-8-27(17(2)28)22(18)13-19/h3-8,13-14H,9-12,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.132 kcal/mol

Physical Properties
Molecular Weight: 410.925 g/mol	logS: -4.90722	SlogP: 2.85102	Reactive groups: 0

Topological Properties
Globularity: 0.0505742	Sterimol/B1: 2.28217	Sterimol/B2: 3.71607	Sterimol/B3: 5.96968
Sterimol/B4: 6.19214	Sterimol/L: 20.5627

Surface and Volume Properties
Accessible surface: 686.206	Positive charged surface: 392.334	Negative charged surface: 289.561	Volume: 399.375
Hydrophobic surface: 577.118	Hydrophilic surface: 109.088

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01005167
CHEMDIV-ZINC06737067