MMsINC Database Search


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MMsINC code: MMs01177839

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₃

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(Cc2ccccc2)C(=O)C)c1C

InChI:

InChI=1/C21H22ClN3O3/c1-15-18(22)9-6-10-19(15)25-14-24(13-21(25)28)20(27)12-23(16(2)26)11-17-7-4-3-5-8-17/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.919 kcal/mol

Physical Properties
Molecular Weight: 399.878 g/mol	logS: -4.1385	SlogP: 3.09622	Reactive groups: 0

Topological Properties
Globularity: 0.0541896	Sterimol/B1: 2.61371	Sterimol/B2: 2.95425	Sterimol/B3: 5.0493
Sterimol/B4: 7.71804	Sterimol/L: 19.1854

Surface and Volume Properties
Accessible surface: 658.704	Positive charged surface: 360.165	Negative charged surface: 298.538	Volume: 376.875
Hydrophobic surface: 552.806	Hydrophilic surface: 105.898

Pharmacophoric Properties
Hydrogen bond donors: 0	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.