MMsINC Database Search


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MMsINC code: MMs02143279

Type: Neutral
Formula: C₁₉H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)C1CCC(CC1)C(=O)NCc1ncccc1

InChI:

InChI=1/C19H21ClN2O/c20-17-10-8-15(9-11-17)14-4-6-16(7-5-14)19(23)22-13-18-3-1-2-12-21-18/h1-3,8-12,14,16H,4-7,13H2,(H,22,23)/t14-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.067 kcal/mol

Physical Properties
Molecular Weight: 328.843 g/mol	logS: -4.51676	SlogP: 4.5916	Reactive groups: 0

Topological Properties
Globularity: 0.063588	Sterimol/B1: 2.68083	Sterimol/B2: 3.04879	Sterimol/B3: 4.64281
Sterimol/B4: 5.45756	Sterimol/L: 19.1147

Surface and Volume Properties
Accessible surface: 609.235	Positive charged surface: 369.65	Negative charged surface: 239.585	Volume: 319.875
Hydrophobic surface: 552.714	Hydrophilic surface: 56.521

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.