MMsINC Database Search


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MMsINC code: MMs00814669

Type: Ionized
Formula: C₁₃H₁₈ClN₂O+

SMILES:

Clc1cc(ccc1)C(=O)NCC[NH+]1CCCC1

InChI:

InChI=1/C13H17ClN2O/c14-12-5-3-4-11(10-12)13(17)15-6-9-16-7-1-2-8-16/h3-5,10H,1-2,6-9H2,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3264 kcal/mol

Physical Properties
Molecular Weight: 253.753 g/mol	logS: -2.69118	SlogP: 0.7485	Reactive groups: 0

Topological Properties
Globularity: 0.0515438	Sterimol/B1: 2.51495	Sterimol/B2: 3.04559	Sterimol/B3: 3.61516
Sterimol/B4: 5.97701	Sterimol/L: 15.473

Surface and Volume Properties
Accessible surface: 497.096	Positive charged surface: 324.353	Negative charged surface: 172.742	Volume: 250.625
Hydrophobic surface: 429.3	Hydrophilic surface: 67.796

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00814668
CHEMBRIDGE-ZINC04954669