MMsINC Database Search


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MMsINC code: MMs00966706

Type: Neutral
Formula: C₂₂H₂₁ClN₄O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(C=NN(CC(=O)NCCC)C2=O)c2c1cccc2

InChI:

InChI=1/C22H21ClN4O2/c1-2-11-24-20(28)14-27-22(29)21-18(12-25-27)17-5-3-4-6-19(17)26(21)13-15-7-9-16(23)10-8-15/h3-10,12H,2,11,13-14H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3469 kcal/mol

Physical Properties
Molecular Weight: 408.889 g/mol	logS: -5.32723	SlogP: 3.9253	Reactive groups: 0

Topological Properties
Globularity: 0.0684039	Sterimol/B1: 2.70666	Sterimol/B2: 5.13427	Sterimol/B3: 6.02918
Sterimol/B4: 7.19643	Sterimol/L: 17.9574

Surface and Volume Properties
Accessible surface: 677.444	Positive charged surface: 391.259	Negative charged surface: 280.485	Volume: 382.625
Hydrophobic surface: 537.253	Hydrophilic surface: 140.191

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.