MMsINC Database Search


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MMsINC code: MMs00885315

Type: Neutral
Formula: C₂₅H₁₉ClN₄

SMILES:

Clc1cc(ccc1)CNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H19ClN4/c26-20-11-7-8-18(14-20)15-27-24-23-22(19-9-3-1-4-10-19)16-30(25(23)29-17-28-24)21-12-5-2-6-13-21/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)=99.9457 kcal/mol

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

Topological Properties
Globularity: 0.0668018	Sterimol/B1: 2.42477	Sterimol/B2: 3.69509	Sterimol/B3: 4.69958
Sterimol/B4: 9.29126	Sterimol/L: 18.5426

Surface and Volume Properties
Accessible surface: 669.526	Positive charged surface: 367.773	Negative charged surface: 297.131	Volume: 393.625
Hydrophobic surface: 599.466	Hydrophilic surface: 70.06

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.