MMsINC Database Search


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MMsINC code: MMs01753362

Type: Neutral
Formula: C₁₉H₁₉ClN₂O

SMILES:

Clc1cc(Nc2cc(nc3c2cc(OCC)cc3)C)ccc1C

InChI:

InChI=1/C19H19ClN2O/c1-4-23-15-7-8-18-16(11-15)19(9-13(3)21-18)22-14-6-5-12(2)17(20)10-14/h5-11H,4H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9455 kcal/mol

Physical Properties
Molecular Weight: 326.827 g/mol	logS: -5.17948	SlogP: 5.64734	Reactive groups: 0

Topological Properties
Globularity: 0.0282409	Sterimol/B1: 2.90262	Sterimol/B2: 2.98355	Sterimol/B3: 3.89972
Sterimol/B4: 8.70165	Sterimol/L: 17.3632

Surface and Volume Properties
Accessible surface: 591.726	Positive charged surface: 344.364	Negative charged surface: 241.779	Volume: 315.5
Hydrophobic surface: 532.98	Hydrophilic surface: 58.746

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.