MMsINC Database Search


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MMsINC code: MMs01066562

Type: Neutral
Formula: C₂₁H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)N1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C21H18ClN3O/c22-18-8-6-17(7-9-18)19-14-20(24-23-19)21(26)25-12-10-16(11-13-25)15-4-2-1-3-5-15/h1-10,14H,11-13H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1486 kcal/mol

Physical Properties
Molecular Weight: 363.848 g/mol	logS: -5.45752	SlogP: 4.6596	Reactive groups: 0

Topological Properties
Globularity: 0.0703772	Sterimol/B1: 2.21179	Sterimol/B2: 3.50423	Sterimol/B3: 4.81782
Sterimol/B4: 6.56245	Sterimol/L: 20.3801

Surface and Volume Properties
Accessible surface: 615.563	Positive charged surface: 324.603	Negative charged surface: 290.96	Volume: 342.75
Hydrophobic surface: 520.647	Hydrophilic surface: 94.916

Pharmacophoric Properties
Hydrogen bond donors: 2	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.