MMsINC Database Search


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MMsINC code: MMs02994758

Type: Neutral
Formula: C₁₉H₂₁ClN₂O

SMILES:

Clc1cc(-c2[nH]c3c(n2)cccc3)c(OCCCCCC)cc1

InChI:

InChI=1/C19H21ClN2O/c1-2-3-4-7-12-23-18-11-10-14(20)13-15(18)19-21-16-8-5-6-9-17(16)22-19/h5-6,8-11,13H,2-4,7,12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.121 kcal/mol

Physical Properties
Molecular Weight: 328.843 g/mol	logS: -7.34955	SlogP: 5.8424	Reactive groups: 0

Topological Properties
Globularity: 0.0131862	Sterimol/B1: 2.38101	Sterimol/B2: 2.38143	Sterimol/B3: 5.02343
Sterimol/B4: 9.08562	Sterimol/L: 17.064

Surface and Volume Properties
Accessible surface: 617.012	Positive charged surface: 376.1	Negative charged surface: 240.912	Volume: 327.25
Hydrophobic surface: 565.211	Hydrophilic surface: 51.801

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.