MMsINC Database Search


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MMsINC code: MMs00259930

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O(C(=O)c1ccncc1)CCNc1nc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C22H18N4O2/c27-22(17-10-12-23-13-11-17)28-15-14-24-21-18-8-4-5-9-19(18)25-20(26-21)16-6-2-1-3-7-16/h1-13H,14-15H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6725 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -5.84573	SlogP: 3.9607	Reactive groups: 0

Topological Properties
Globularity: 0.0719655	Sterimol/B1: 2.94151	Sterimol/B2: 4.03594	Sterimol/B3: 4.77306
Sterimol/B4: 9.93835	Sterimol/L: 18.9008

Surface and Volume Properties
Accessible surface: 662.603	Positive charged surface: 406.366	Negative charged surface: 245.165	Volume: 355.75
Hydrophobic surface: 569.742	Hydrophilic surface: 92.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.