MMsINC Database Search


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MMsINC code: MMs00971614

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)CNC(=O)c1n(c-2c(c1)C(=O)N(c1c-2cccc1)C)C

InChI:

InChI=1/C21H18ClN3O2/c1-24-18(20(26)23-12-13-7-9-14(22)10-8-13)11-16-19(24)15-5-3-4-6-17(15)25(2)21(16)27/h3-11H,12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7903 kcal/mol

Physical Properties
Molecular Weight: 379.847 g/mol	logS: -5.13703	SlogP: 4.4911	Reactive groups: 0

Topological Properties
Globularity: 0.035269	Sterimol/B1: 3.65238	Sterimol/B2: 3.76396	Sterimol/B3: 3.99815
Sterimol/B4: 6.74118	Sterimol/L: 17.5304

Surface and Volume Properties
Accessible surface: 620.56	Positive charged surface: 338.121	Negative charged surface: 282.438	Volume: 348.75
Hydrophobic surface: 521.679	Hydrophilic surface: 98.881

Pharmacophoric Properties
Hydrogen bond donors: 1	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.