MMsINC Database Search


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MMsINC code: MMs00687977

Type: Ionized
Formula: C₂₄H₂₄ClN₂O+

SMILES:

Clc1ccccc1C(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H23ClN2O/c25-22-14-8-7-13-21(22)24(28)27-17-15-26(16-18-27)23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,23H,15-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.418 kcal/mol

Physical Properties
Molecular Weight: 391.922 g/mol	logS: -5.71745	SlogP: 3.5658	Reactive groups: 0

Topological Properties
Globularity: 0.120966	Sterimol/B1: 2.50629	Sterimol/B2: 3.54513	Sterimol/B3: 5.15609
Sterimol/B4: 8.95948	Sterimol/L: 16.4995

Surface and Volume Properties
Accessible surface: 655.904	Positive charged surface: 375.806	Negative charged surface: 280.098	Volume: 391.25
Hydrophobic surface: 615	Hydrophilic surface: 40.904

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00687976
CHEMBRIDGE-ZINC01207987