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CHEMDIV-ZINC06877393

MMsINC code: MMs01052744

Type: Ionized
Formula: C₂₃H₂₉ClN₃O+

SMILES:

Clc1cc(NC(=O)N2CC(CCC2)C[NH+]2CCc3c(C2)cccc3)c(cc1)C

InChI:

InChI=1/C23H28ClN3O/c1-17-8-9-21(24)13-22(17)25-23(28)27-11-4-5-18(15-27)14-26-12-10-19-6-2-3-7-20(19)16-26/h2-3,6-9,13,18H,4-5,10-12,14-16H2,1H3,(H,25,28)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7082 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.958 g/mol	logS: -4.67094	SlogP: 3.79989	Reactive groups: 0

Topological Properties
Globularity: 0.0879583	Sterimol/B1: 3.09181	Sterimol/B2: 4.19538	Sterimol/B3: 5.90845
Sterimol/B4: 7.44612	Sterimol/L: 19.6541

Surface and Volume Properties
Accessible surface: 691.995	Positive charged surface: 439.241	Negative charged surface: 252.755	Volume: 400.75
Hydrophobic surface: 645.1	Hydrophilic surface: 46.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01052743
CHEMDIV-ZINC06877393