MMsINC Database Search


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MMsINC code: MMs00830442

Type: Ionized
Formula: C₁₉H₂₂ClN₂O+

SMILES:

Clc1ccc(cc1)CC(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C19H21ClN2O/c20-18-8-6-16(7-9-18)14-19(23)22-12-10-21(11-13-22)15-17-4-2-1-3-5-17/h1-9H,10-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4133 kcal/mol

Physical Properties
Molecular Weight: 329.851 g/mol	logS: -4.01102	SlogP: 2.07617	Reactive groups: 0

Topological Properties
Globularity: 0.0717054	Sterimol/B1: 2.99862	Sterimol/B2: 3.21036	Sterimol/B3: 4.50604
Sterimol/B4: 5.87032	Sterimol/L: 19.3373

Surface and Volume Properties
Accessible surface: 610.467	Positive charged surface: 373.692	Negative charged surface: 236.775	Volume: 331.625
Hydrophobic surface: 560.114	Hydrophilic surface: 50.353

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:

MMs00830441
CHEMDIV-ZINC00068195