MMsINC Database Search


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MMsINC code: MMs00175830

Type: Neutral
Formula: C₂₁H₂₄ClN₃O₂

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccccc1N1CCN(CC1)C(=O)C(C)C

InChI:

InChI=1/C21H24ClN3O2/c1-15(2)21(27)25-12-10-24(11-13-25)19-9-4-3-8-18(19)23-20(26)16-6-5-7-17(22)14-16/h3-9,14-15H,10-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.563 kcal/mol

Physical Properties
Molecular Weight: 385.895 g/mol	logS: -4.64289	SlogP: 3.8969	Reactive groups: 0

Topological Properties
Globularity: 0.0880728	Sterimol/B1: 3.60284	Sterimol/B2: 4.27966	Sterimol/B3: 4.32203
Sterimol/B4: 9.13153	Sterimol/L: 16.2123

Surface and Volume Properties
Accessible surface: 650.378	Positive charged surface: 378.182	Negative charged surface: 272.195	Volume: 369.875
Hydrophobic surface: 544.945	Hydrophilic surface: 105.433

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.