MMsINC Database Search


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MMsINC code: MMs00891702

Type: Neutral
Formula: C₂₁H₁₉Cl₂N₃O

SMILES:

Clc1cc(NC(=O)N(Cc2ccc(cc2)C)Cc2cccnc2)ccc1Cl

InChI:

InChI=1/C21H19Cl2N3O/c1-15-4-6-16(7-5-15)13-26(14-17-3-2-10-24-12-17)21(27)25-18-8-9-19(22)20(23)11-18/h2-12H,13-14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5094 kcal/mol

Physical Properties
Molecular Weight: 400.309 g/mol	logS: -5.54236	SlogP: 6.46392	Reactive groups: 0

Topological Properties
Globularity: 0.109063	Sterimol/B1: 3.31857	Sterimol/B2: 5.37173	Sterimol/B3: 5.43162
Sterimol/B4: 8.63904	Sterimol/L: 15.8194

Surface and Volume Properties
Accessible surface: 652.249	Positive charged surface: 339.601	Negative charged surface: 312.648	Volume: 368.625
Hydrophobic surface: 604.532	Hydrophilic surface: 47.717

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.