MMsINC Database Search


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MMsINC code: MMs00974085

Type: Neutral
Formula: C₂₁H₁₈ClN₃O

SMILES:

Clc1ccc(nc1)N1C(Nc2ccccc2CC)c2c(cccc2)C1=O

InChI:

InChI=1/C21H18ClN3O/c1-2-14-7-3-6-10-18(14)24-20-16-8-4-5-9-17(16)21(26)25(20)19-12-11-15(22)13-23-19/h3-13,20,24H,2H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3656 kcal/mol

Physical Properties
Molecular Weight: 363.848 g/mol	logS: -5.30591	SlogP: 5.16397	Reactive groups: 0

Topological Properties
Globularity: 0.263191	Sterimol/B1: 2.56169	Sterimol/B2: 3.97048	Sterimol/B3: 7.38692
Sterimol/B4: 7.56823	Sterimol/L: 13.5491

Surface and Volume Properties
Accessible surface: 583.309	Positive charged surface: 308.835	Negative charged surface: 274.475	Volume: 344.25
Hydrophobic surface: 510.372	Hydrophilic surface: 72.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.