MMsINC Database Search


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MMsINC code: MMs03012042

Type: Neutral
Formula: C₁₈H₂₀ClN₃O

SMILES:

Clc1ncc(cc1)C(=O)N1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C18H20ClN3O/c1-13-4-3-5-16(14(13)2)21-8-10-22(11-9-21)18(23)15-6-7-17(19)20-12-15/h3-7,12H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.549 kcal/mol

Physical Properties
Molecular Weight: 329.831 g/mol	logS: -3.71741	SlogP: 3.31424	Reactive groups: 0

Topological Properties
Globularity: 0.110759	Sterimol/B1: 3.30874	Sterimol/B2: 4.16984	Sterimol/B3: 5.29173
Sterimol/B4: 5.49436	Sterimol/L: 17.247

Surface and Volume Properties
Accessible surface: 564.425	Positive charged surface: 329.279	Negative charged surface: 235.147	Volume: 316.125
Hydrophobic surface: 497.281	Hydrophilic surface: 67.144

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.