MMsINC Database Search


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MMsINC code: MMs01371236

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₂

SMILES:

Clc1ccccc1CN1C(=O)C2(NC1=O)CCCCCCC2

InChI:

InChI=1/C17H21ClN2O2/c18-14-9-5-4-8-13(14)12-20-15(21)17(19-16(20)22)10-6-2-1-3-7-11-17/h4-5,8-9H,1-3,6-7,10-12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.52 kcal/mol

Physical Properties
Molecular Weight: 320.82 g/mol	logS: -5.03826	SlogP: 4.1413	Reactive groups: 0

Topological Properties
Globularity: 0.175457	Sterimol/B1: 2.54868	Sterimol/B2: 4.06827	Sterimol/B3: 4.26551
Sterimol/B4: 6.72939	Sterimol/L: 13.9132

Surface and Volume Properties
Accessible surface: 509.523	Positive charged surface: 317.178	Negative charged surface: 192.345	Volume: 295.75
Hydrophobic surface: 442.061	Hydrophilic surface: 67.462

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.