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MMsINC code: MMs01943447

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₂

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NCCCN1CCCC1=O

InChI:

InChI=1/C16H18ClN3O2/c17-12-4-5-13-11(9-12)10-14(19-13)16(22)18-6-2-8-20-7-1-3-15(20)21/h4-5,9-10,19H,1-3,6-8H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.654 kcal/mol

Physical Properties
Molecular Weight: 319.792 g/mol	logS: -3.209	SlogP: 2.5636	Reactive groups: 0

Topological Properties
Globularity: 0.0279981	Sterimol/B1: 2.46595	Sterimol/B2: 3.3742	Sterimol/B3: 4.02649
Sterimol/B4: 6.47579	Sterimol/L: 19.4763

Surface and Volume Properties
Accessible surface: 581.131	Positive charged surface: 337.889	Negative charged surface: 237.431	Volume: 295.25
Hydrophobic surface: 471.482	Hydrophilic surface: 109.649

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: no related molecules available.