MMsINC Database Search


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MMsINC code: MMs02612522

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(NCCc1ccccc1)c1ccc(nc1)-c1cn(nc1)C(C)C

InChI:

InChI=1/C20H22N4O/c1-15(2)24-14-18(13-23-24)19-9-8-17(12-22-19)20(25)21-11-10-16-6-4-3-5-7-16/h3-9,12-15H,10-11H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7229 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -3.48189	SlogP: 3.59397	Reactive groups: 0

Topological Properties
Globularity: 0.0293442	Sterimol/B1: 2.4126	Sterimol/B2: 2.98906	Sterimol/B3: 4.85803
Sterimol/B4: 6.30497	Sterimol/L: 21.022

Surface and Volume Properties
Accessible surface: 645.659	Positive charged surface: 418.052	Negative charged surface: 227.608	Volume: 339.375
Hydrophobic surface: 520.594	Hydrophilic surface: 125.065

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.