MMsINC Database Search


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MMsINC code: MMs00885365

Type: Neutral
Formula: C₂₅H₁₉ClN₄

SMILES:

Clc1ccc(-n2cc(c3c2ncnc3NCc2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C25H19ClN4/c26-20-11-13-21(14-12-20)30-16-22(19-9-5-2-6-10-19)23-24(28-17-29-25(23)30)27-15-18-7-3-1-4-8-18/h1-14,16-17H,15H2,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.108 kcal/mol

Physical Properties
Molecular Weight: 410.908 g/mol	logS: -8.56886	SlogP: 6.6194	Reactive groups: 0

Topological Properties
Globularity: 0.0629367	Sterimol/B1: 3.61412	Sterimol/B2: 3.66165	Sterimol/B3: 5.50806
Sterimol/B4: 6.21469	Sterimol/L: 19.756

Surface and Volume Properties
Accessible surface: 669.226	Positive charged surface: 369.021	Negative charged surface: 295.076	Volume: 394.5
Hydrophobic surface: 597.802	Hydrophilic surface: 71.424

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.