MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00974077

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1ccc(nc1)N1C(Nc2ccc(cc2)C(=O)C)c2c(cccc2)C1=O

InChI:

InChI=1/C21H16ClN3O2/c1-13(26)14-6-9-16(10-7-14)24-20-17-4-2-3-5-18(17)21(27)25(20)19-11-8-15(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)=95.9697 kcal/mol

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

Topological Properties
Globularity: 0.0728146	Sterimol/B1: 3.41296	Sterimol/B2: 4.14873	Sterimol/B3: 4.17919
Sterimol/B4: 9.21402	Sterimol/L: 16.0602

Surface and Volume Properties
Accessible surface: 603.914	Positive charged surface: 312.667	Negative charged surface: 291.246	Volume: 344.625
Hydrophobic surface: 495.778	Hydrophilic surface: 108.136

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.