MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00496210

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1cc2c3c([nH]c2cc1)CCN(C3)C(OCC)=O

InChI:

InChI=1/C14H15ClN2O2/c1-2-19-14(18)17-6-5-13-11(8-17)10-7-9(15)3-4-12(10)16-13/h3-4,7,16H,2,5-6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2792 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -3.19003	SlogP: 3.60227	Reactive groups: 0

Topological Properties
Globularity: 0.0476275	Sterimol/B1: 2.4465	Sterimol/B2: 4.23328	Sterimol/B3: 4.3977
Sterimol/B4: 4.98559	Sterimol/L: 15.885

Surface and Volume Properties
Accessible surface: 501.317	Positive charged surface: 311.583	Negative charged surface: 185.149	Volume: 256.125
Hydrophobic surface: 410.331	Hydrophilic surface: 90.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.