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MMsINC code: MMs00094785

Type: Neutral
Formula: C₁₄H₁₇ClN₂O

SMILES:

Clc1ccc(cc1)\C=C\C(=O)N1CCN(CC1)C

InChI:

InChI=1/C14H17ClN2O/c1-16-8-10-17(11-9-16)14(18)7-4-12-2-5-13(15)6-3-12/h2-7H,8-11H2,1H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7383 kcal/mol

Physical Properties
Molecular Weight: 264.756 g/mol	logS: -2.71186	SlogP: 2.1272	Reactive groups: 0

Topological Properties
Globularity: 0.0285008	Sterimol/B1: 2.56563	Sterimol/B2: 3.00934	Sterimol/B3: 3.76866
Sterimol/B4: 5.48594	Sterimol/L: 16.6938

Surface and Volume Properties
Accessible surface: 498.463	Positive charged surface: 315.598	Negative charged surface: 182.864	Volume: 258.125
Hydrophobic surface: 462.268	Hydrophilic surface: 36.195

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00094786
ASINEX-ZINC00228407