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MMsINC code: MMs02616057

Type: Ionized
Formula: C₂₅H₃₄ClN₃O+2

SMILES:

Clc1ccc(cc1)C(=O)N(C1CC[NH+](CC1)Cc1ccccc1)C1CC[NH+](CC1)C

InChI:

InChI=1/C25H32ClN3O/c1-27-15-11-23(12-16-27)29(25(30)21-7-9-22(26)10-8-21)24-13-17-28(18-14-24)19-20-5-3-2-4-6-20/h2-10,23-24H,11-19H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.708 kcal/mol

Physical Properties
Molecular Weight: 428.02 g/mol	logS: -4.77897	SlogP: 1.9732	Reactive groups: 0

Topological Properties
Globularity: 0.10696	Sterimol/B1: 2.552	Sterimol/B2: 3.27928	Sterimol/B3: 5.09747
Sterimol/B4: 9.37305	Sterimol/L: 17.9701

Surface and Volume Properties
Accessible surface: 721.969	Positive charged surface: 497.694	Negative charged surface: 224.276	Volume: 438.625
Hydrophobic surface: 645.689	Hydrophilic surface: 76.28

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs02616056
PEAKDALE-ZINC04261643