MMsINC Database Search


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MMsINC code: MMs00249600

Type: Neutral
Formula: C₂₁H₂₂ClN₃O

SMILES:

Clc1nc2c(cc1CN(Cc1ccccc1)C(=O)N(C)C)cc(cc2)C

InChI:

InChI=1/C21H22ClN3O/c1-15-9-10-19-17(11-15)12-18(20(22)23-19)14-25(21(26)24(2)3)13-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=300.405 kcal/mol

Physical Properties
Molecular Weight: 367.88 g/mol	logS: -5.03616	SlogP: 5.41322	Reactive groups: 0

Topological Properties
Globularity: 0.0698899	Sterimol/B1: 3.38237	Sterimol/B2: 4.10315	Sterimol/B3: 4.75279
Sterimol/B4: 5.97265	Sterimol/L: 17.8096

Surface and Volume Properties
Accessible surface: 600.796	Positive charged surface: 360.208	Negative charged surface: 235.435	Volume: 351.75
Hydrophobic surface: 543.472	Hydrophilic surface: 57.324

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.