MMsINC Database Search


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MMsINC code: MMs00908453

Type: Neutral
Formula: C₂₀H₂₃Cl₂N₃O

SMILES:

Clc1cc(NC(=O)N(C(C)c2cccnc2)C2CCCCC2)ccc1Cl

InChI:

InChI=1/C20H23Cl2N3O/c1-14(15-6-5-11-23-13-15)25(17-7-3-2-4-8-17)20(26)24-16-9-10-18(21)19(22)12-16/h5-6,9-14,17H,2-4,7-8H2,1H3,(H,24,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3169 kcal/mol

Physical Properties
Molecular Weight: 392.33 g/mol	logS: -5.09889	SlogP: 6.4117	Reactive groups: 0

Topological Properties
Globularity: 0.206304	Sterimol/B1: 2.24765	Sterimol/B2: 4.28874	Sterimol/B3: 6.63473
Sterimol/B4: 7.33429	Sterimol/L: 16.8009

Surface and Volume Properties
Accessible surface: 610.664	Positive charged surface: 332.585	Negative charged surface: 278.079	Volume: 362.875
Hydrophobic surface: 562.946	Hydrophilic surface: 47.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.