MMsINC Database Search


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MMsINC code: MMs01274810

Type: Neutral
Formula: C₁₁H₁₅ClN₂O

SMILES:

Clc1ccc(cc1)CNC(=O)CNCC

InChI:

InChI=1/C11H15ClN2O/c1-2-13-8-11(15)14-7-9-3-5-10(12)6-4-9/h3-6,13H,2,7-8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8651 kcal/mol

Physical Properties
Molecular Weight: 226.707 g/mol	logS: -2.35945	SlogP: 1.8321	Reactive groups: 0

Topological Properties
Globularity: 0.0565528	Sterimol/B1: 3.51904	Sterimol/B2: 3.52833	Sterimol/B3: 3.61505
Sterimol/B4: 3.71803	Sterimol/L: 16.8836

Surface and Volume Properties
Accessible surface: 476.089	Positive charged surface: 290.274	Negative charged surface: 185.816	Volume: 220.25
Hydrophobic surface: 380.379	Hydrophilic surface: 95.71

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01274811
ENAMINE-ZINC02650120