MMsINC Database Search


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MMsINC code: MMs00115245

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1ccc(OCC(O)Cn2c3c(nc2CC)cccc3)cc1

InChI:

InChI=1/C18H19ClN2O2/c1-2-18-20-16-5-3-4-6-17(16)21(18)11-14(22)12-23-15-9-7-13(19)8-10-15/h3-10,14,22H,2,11-12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5058 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -4.26912	SlogP: 3.95837	Reactive groups: 0

Topological Properties
Globularity: 0.0712104	Sterimol/B1: 2.44171	Sterimol/B2: 3.36702	Sterimol/B3: 4.25988
Sterimol/B4: 8.56696	Sterimol/L: 18.0214

Surface and Volume Properties
Accessible surface: 581.544	Positive charged surface: 316.062	Negative charged surface: 265.482	Volume: 313.625
Hydrophobic surface: 498.861	Hydrophilic surface: 82.683

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.