MMsINC Database Search


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MMsINC code: MMs00851640

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)c1noc2c1CCCCC2

InChI:

InChI=1/C16H17ClN2O2/c17-12-8-6-11(7-9-12)10-18-16(20)15-13-4-2-1-3-5-14(13)21-19-15/h6-9H,1-5,10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0462 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -4.4365	SlogP: 3.79324	Reactive groups: 0

Topological Properties
Globularity: 0.0550477	Sterimol/B1: 2.4413	Sterimol/B2: 3.62716	Sterimol/B3: 4.15015
Sterimol/B4: 4.89092	Sterimol/L: 17.7924

Surface and Volume Properties
Accessible surface: 538.087	Positive charged surface: 310.212	Negative charged surface: 227.874	Volume: 279.875
Hydrophobic surface: 460.48	Hydrophilic surface: 77.607

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: no related molecules available.