MMsINC Database Search


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MMsINC code: MMs01158425

Type: Neutral
Formula: C₂₁H₂₂ClN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)N(CC)CC)-c1cc(ccc1)C

InChI:

InChI=1/C21H22ClN3O/c1-4-24(5-2)21(26)20-14-19(17-11-6-7-12-18(17)22)23-25(20)16-10-8-9-15(3)13-16/h6-14H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.908 kcal/mol

Physical Properties
Molecular Weight: 367.88 g/mol	logS: -5.98966	SlogP: 4.98312	Reactive groups: 0

Topological Properties
Globularity: 0.081428	Sterimol/B1: 2.98119	Sterimol/B2: 3.54122	Sterimol/B3: 4.25942
Sterimol/B4: 9.21221	Sterimol/L: 15.0186

Surface and Volume Properties
Accessible surface: 619.004	Positive charged surface: 358.76	Negative charged surface: 260.244	Volume: 356
Hydrophobic surface: 550.714	Hydrophilic surface: 68.29

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.