MMsINC Database Search


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MMsINC code: MMs00697893

Type: Neutral
Formula: C₁₆H₂₃ClN₂O

SMILES:

Clc1ccccc1\C=C\C(=O)NCCCN(CC)CC

InChI:

InChI=1/C16H23ClN2O/c1-3-19(4-2)13-7-12-18-16(20)11-10-14-8-5-6-9-15(14)17/h5-6,8-11H,3-4,7,12-13H2,1-2H3,(H,18,20)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7624 kcal/mol

Physical Properties
Molecular Weight: 294.826 g/mol	logS: -3.5252	SlogP: 3.2013	Reactive groups: 0

Topological Properties
Globularity: 0.0295099	Sterimol/B1: 2.30041	Sterimol/B2: 2.9984	Sterimol/B3: 4.14689
Sterimol/B4: 6.8516	Sterimol/L: 18.1953

Surface and Volume Properties
Accessible surface: 596.129	Positive charged surface: 363.47	Negative charged surface: 232.659	Volume: 305
Hydrophobic surface: 500.288	Hydrophilic surface: 95.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00697894
CHEMBRIDGE-ZINC01794324