MMsINC Database Search


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MMsINC code: MMs02143278

Type: Neutral
Formula: C₁₉H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)C1CCC(CC1)C(=O)NCc1ccncc1

InChI:

InChI=1/C19H21ClN2O/c20-18-7-5-16(6-8-18)15-1-3-17(4-2-15)19(23)22-13-14-9-11-21-12-10-14/h5-12,15,17H,1-4,13H2,(H,22,23)/t15-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5735 kcal/mol

Physical Properties
Molecular Weight: 328.843 g/mol	logS: -4.36384	SlogP: 4.5916	Reactive groups: 0

Topological Properties
Globularity: 0.0721907	Sterimol/B1: 2.45638	Sterimol/B2: 3.79294	Sterimol/B3: 4.44478
Sterimol/B4: 4.86064	Sterimol/L: 18.7898

Surface and Volume Properties
Accessible surface: 593.053	Positive charged surface: 379.768	Negative charged surface: 213.286	Volume: 321.625
Hydrophobic surface: 535.501	Hydrophilic surface: 57.552

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.