MMsINC Database Search


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MMsINC code: MMs00616130

Type: Ionized
Formula: C₁₉H₂₂ClN₂O+

SMILES:

Clc1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1cc(ccc1)C

InChI:

InChI=1/C19H21ClN2O/c1-15-4-2-5-16(12-15)14-21-8-10-22(11-9-21)19(23)17-6-3-7-18(20)13-17/h2-7,12-13H,8-11,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3708 kcal/mol

Physical Properties
Molecular Weight: 329.851 g/mol	logS: -4.42347	SlogP: 2.45572	Reactive groups: 0

Topological Properties
Globularity: 0.104446	Sterimol/B1: 2.22382	Sterimol/B2: 2.75172	Sterimol/B3: 5.81108
Sterimol/B4: 7.75681	Sterimol/L: 15.099

Surface and Volume Properties
Accessible surface: 599.851	Positive charged surface: 362.282	Negative charged surface: 237.569	Volume: 330.5
Hydrophobic surface: 547.777	Hydrophilic surface: 52.074

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:

MMs00616129
CHEMBRIDGE-ZINC00441297