MMsINC Database Search


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MMsINC code: MMs00210126

Type: Neutral
Formula: C₂₁H₁₈Cl₂N₂O₃

SMILES:

Clc1cc(NC(=O)CN(C(=O)c2ccc(cc2)C)Cc2occc2)ccc1Cl

InChI:

InChI=1/C21H18Cl2N2O3/c1-14-4-6-15(7-5-14)21(27)25(12-17-3-2-10-28-17)13-20(26)24-16-8-9-18(22)19(23)11-16/h2-11H,12-13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.737 kcal/mol

Physical Properties
Molecular Weight: 417.292 g/mol	logS: -6.88342	SlogP: 5.44232	Reactive groups: 0

Topological Properties
Globularity: 0.101187	Sterimol/B1: 2.24259	Sterimol/B2: 3.29897	Sterimol/B3: 4.48844
Sterimol/B4: 10.8741	Sterimol/L: 17.2393

Surface and Volume Properties
Accessible surface: 665.804	Positive charged surface: 302.461	Negative charged surface: 363.343	Volume: 368.75
Hydrophobic surface: 588.321	Hydrophilic surface: 77.483

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.