MMsINC Database Search


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MMsINC code: MMs03703037

Type: Neutral
Formula: C₁₇H₁₉ClN₂O

SMILES:

Clc1cccc(N=Nc2cc(ccc2O)C(CC)C)c1C

InChI:

InChI=1/C17H19ClN2O/c1-4-11(2)13-8-9-17(21)16(10-13)20-19-15-7-5-6-14(18)12(15)3/h5-11,21H,4H2,1-3H3/b20-19+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.19 kcal/mol

Physical Properties
Molecular Weight: 302.805 g/mol	logS: -5.83007	SlogP: 6.28292	Reactive groups: 0

Topological Properties
Globularity: 0.045583	Sterimol/B1: 2.41743	Sterimol/B2: 3.10253	Sterimol/B3: 4.82594
Sterimol/B4: 7.62475	Sterimol/L: 15.5376

Surface and Volume Properties
Accessible surface: 566.887	Positive charged surface: 318.247	Negative charged surface: 248.64	Volume: 295.75
Hydrophobic surface: 479.022	Hydrophilic surface: 87.865

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.