MMsINC Database Search


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MMsINC code: MMs00974079

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1ccc(nc1)N1C(Nc2cc(ccc2)C(=O)C)c2c(cccc2)C1=O

InChI:

InChI=1/C21H16ClN3O2/c1-13(26)14-5-4-6-16(11-14)24-20-17-7-2-3-8-18(17)21(27)25(20)19-10-9-15(22)12-23-19/h2-12,20,24H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7472 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -4.94249	SlogP: 4.8042	Reactive groups: 0

Topological Properties
Globularity: 0.0971384	Sterimol/B1: 3.45534	Sterimol/B2: 3.86561	Sterimol/B3: 5.12383
Sterimol/B4: 9.19477	Sterimol/L: 15.7826

Surface and Volume Properties
Accessible surface: 604.704	Positive charged surface: 316.986	Negative charged surface: 287.718	Volume: 340.875
Hydrophobic surface: 494.679	Hydrophilic surface: 110.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.