MMsINC Database Search


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MMsINC code: MMs01164822

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NCCc1ccccc1)-c1n(ccc1)C

InChI:

InChI=1/C23H21ClN4O/c1-27-15-7-12-21(27)19-16-22(28(26-19)20-11-6-5-10-18(20)24)23(29)25-14-13-17-8-3-2-4-9-17/h2-12,15-16H,13-14H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1125 kcal/mol

Physical Properties
Molecular Weight: 404.901 g/mol	logS: -5.10271	SlogP: 4.86287	Reactive groups: 0

Topological Properties
Globularity: 0.0526094	Sterimol/B1: 2.21267	Sterimol/B2: 3.64694	Sterimol/B3: 4.52731
Sterimol/B4: 8.97356	Sterimol/L: 19.4417

Surface and Volume Properties
Accessible surface: 675.009	Positive charged surface: 368.326	Negative charged surface: 306.683	Volume: 387.25
Hydrophobic surface: 601.42	Hydrophilic surface: 73.589

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.