MMsINC Database Search


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MMsINC code: MMs00070697

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O(C)c1ccc(cc1)C1NC(=NC(=N1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19N3O/c1-26-19-14-12-18(13-15-19)22-24-20(16-8-4-2-5-9-16)23-21(25-22)17-10-6-3-7-11-17/h2-15,22H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.142 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -5.72361	SlogP: 4.2861	Reactive groups: 0

Topological Properties
Globularity: 0.147518	Sterimol/B1: 2.14169	Sterimol/B2: 2.83101	Sterimol/B3: 5.95177
Sterimol/B4: 10.131	Sterimol/L: 15.3552

Surface and Volume Properties
Accessible surface: 619.535	Positive charged surface: 373.217	Negative charged surface: 246.317	Volume: 341.375
Hydrophobic surface: 569.973	Hydrophilic surface: 49.562

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

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Ions/Tautomers related molecules: no related molecules available.