MMsINC Database Search


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MMsINC code: MMs00748778

Type: Neutral
Formula: C₂₀H₂₀Cl₂N₂O₃

SMILES:

Clc1cc(NC(=O)C2CCN(CC2)C(=O)c2ccc(OC)cc2)cc(Cl)c1

InChI:

InChI=1/C20H20Cl2N2O3/c1-27-18-4-2-14(3-5-18)20(26)24-8-6-13(7-9-24)19(25)23-17-11-15(21)10-16(22)12-17/h2-5,10-13H,6-9H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.8 kcal/mol

Physical Properties
Molecular Weight: 407.297 g/mol	logS: -5.24927	SlogP: 4.4929	Reactive groups: 0

Topological Properties
Globularity: 0.0504637	Sterimol/B1: 2.86722	Sterimol/B2: 3.92584	Sterimol/B3: 4.37959
Sterimol/B4: 7.50669	Sterimol/L: 19.2997

Surface and Volume Properties
Accessible surface: 653.927	Positive charged surface: 359.826	Negative charged surface: 294.101	Volume: 361.5
Hydrophobic surface: 579.277	Hydrophilic surface: 74.65

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.