MMsINC Database Search


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MMsINC code: MMs03243590

Type: Neutral
Formula: C₂₃H₁₉ClN₄

SMILES:

Clc1n(nc(C)c1\C=N\c1ccc(cc1)Cc1ccncc1)-c1ccccc1

InChI:

InChI=1/C23H19ClN4/c1-17-22(23(24)28(27-17)21-5-3-2-4-6-21)16-26-20-9-7-18(8-10-20)15-19-11-13-25-14-12-19/h2-14,16H,15H2,1H3/b26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.159 kcal/mol

Physical Properties
Molecular Weight: 386.886 g/mol	logS: -5.68071	SlogP: 5.57049	Reactive groups: 0

Topological Properties
Globularity: 0.0429515	Sterimol/B1: 2.08114	Sterimol/B2: 4.11894	Sterimol/B3: 4.24942
Sterimol/B4: 8.90792	Sterimol/L: 19.4195

Surface and Volume Properties
Accessible surface: 667.326	Positive charged surface: 393.832	Negative charged surface: 273.494	Volume: 377.375
Hydrophobic surface: 626.838	Hydrophilic surface: 40.488

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.