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MMsINC code: MMs00115246

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1ccc(OCC(O)Cn2c3c(nc2CCC)cccc3)cc1

InChI:

InChI=1/C19H21ClN2O2/c1-2-5-19-21-17-6-3-4-7-18(17)22(19)12-15(23)13-24-16-10-8-14(20)9-11-16/h3-4,6-11,15,23H,2,5,12-13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0509 kcal/mol

Physical Properties
Molecular Weight: 344.842 g/mol	logS: -4.78434	SlogP: 4.34847	Reactive groups: 0

Topological Properties
Globularity: 0.0703686	Sterimol/B1: 2.14602	Sterimol/B2: 3.42826	Sterimol/B3: 4.18891
Sterimol/B4: 10.2396	Sterimol/L: 17.9712

Surface and Volume Properties
Accessible surface: 619.281	Positive charged surface: 346.273	Negative charged surface: 273.008	Volume: 333.375
Hydrophobic surface: 533.827	Hydrophilic surface: 85.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.