MMsINC Database Search


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MMsINC code: MMs00175800

Type: Neutral
Formula: C₂₁H₂₄ClN₃O₃

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1ccc(N2CCN(CC2)C(=O)CC)cc1

InChI:

InChI=1/C21H24ClN3O3/c1-3-20(26)25-12-10-24(11-13-25)17-7-5-16(6-8-17)23-21(27)15-4-9-19(28-2)18(22)14-15/h4-9,14H,3,10-13H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.659 kcal/mol

Physical Properties
Molecular Weight: 401.894 g/mol	logS: -4.4915	SlogP: 3.6595	Reactive groups: 0

Topological Properties
Globularity: 0.0256456	Sterimol/B1: 2.30846	Sterimol/B2: 3.85177	Sterimol/B3: 5.09058
Sterimol/B4: 5.18023	Sterimol/L: 23.0037

Surface and Volume Properties
Accessible surface: 683.841	Positive charged surface: 448.868	Negative charged surface: 234.973	Volume: 377.5
Hydrophobic surface: 578.042	Hydrophilic surface: 105.799

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.