MMsINC Database Search


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MMsINC code: MMs01641669

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1ccccc1COCC(O)Cn1c2c(nc1C)cccc2

InChI:

InChI=1/C18H19ClN2O2/c1-13-20-17-8-4-5-9-18(17)21(13)10-15(22)12-23-11-14-6-2-3-7-16(14)19/h2-9,15,22H,10-12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7434 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -4.13317	SlogP: 4.10862	Reactive groups: 0

Topological Properties
Globularity: 0.0907066	Sterimol/B1: 2.20719	Sterimol/B2: 3.39775	Sterimol/B3: 5.20833
Sterimol/B4: 7.86873	Sterimol/L: 17.2398

Surface and Volume Properties
Accessible surface: 594.351	Positive charged surface: 329.791	Negative charged surface: 264.56	Volume: 316
Hydrophobic surface: 531.672	Hydrophilic surface: 62.679

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.