MMsINC Database Search


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MMsINC code: MMs00716254

Type: Neutral
Formula: C₁₄H₁₉ClN₂O

SMILES:

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

InChI:

InChI=1/C14H19ClN2O/c1-17(2)11-5-10-16-14(18)9-8-12-6-3-4-7-13(12)15/h3-4,6-9H,5,10-11H2,1-2H3,(H,16,18)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1637 kcal/mol

Physical Properties
Molecular Weight: 266.772 g/mol	logS: -2.87078	SlogP: 2.4211	Reactive groups: 0

Topological Properties
Globularity: 0.0158436	Sterimol/B1: 2.35541	Sterimol/B2: 3.68701	Sterimol/B3: 4.48288
Sterimol/B4: 4.55543	Sterimol/L: 18.1854

Surface and Volume Properties
Accessible surface: 545.109	Positive charged surface: 353.452	Negative charged surface: 191.657	Volume: 267.25
Hydrophobic surface: 490.708	Hydrophilic surface: 54.401

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

MMs00716255
CHEMBRIDGE-ZINC02773932