MMsINC Database Search


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MMsINC code: MMs03159808

Type: Neutral
Formula: C₁₇H₁₉ClN₂O

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C17H19ClN2O/c18-14-6-7-15-13(10-14)11-16(20-15)17(21)19-9-8-12-4-2-1-3-5-12/h4,6-7,10-11,20H,1-3,5,8-9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1591 kcal/mol

Physical Properties
Molecular Weight: 302.805 g/mol	logS: -4.67547	SlogP: 4.4416	Reactive groups: 0

Topological Properties
Globularity: 0.0353664	Sterimol/B1: 2.88784	Sterimol/B2: 3.24661	Sterimol/B3: 3.61003
Sterimol/B4: 5.26282	Sterimol/L: 19.6318

Surface and Volume Properties
Accessible surface: 563.486	Positive charged surface: 326.849	Negative charged surface: 230.826	Volume: 294.625
Hydrophobic surface: 483.064	Hydrophilic surface: 80.422

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.