MMsINC Database Search


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MMsINC code: MMs01689204

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C(Nc1ccccc1CC)c1cn(nc1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C23H20N4O/c1-2-17-9-6-7-13-21(17)25-23(28)20-16-27(19-11-4-3-5-12-19)26-22(20)18-10-8-14-24-15-18/h3-16H,2H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.399 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -5.32151	SlogP: 4.74897	Reactive groups: 0

Topological Properties
Globularity: 0.0280432	Sterimol/B1: 2.56853	Sterimol/B2: 2.69527	Sterimol/B3: 3.34299
Sterimol/B4: 11.7519	Sterimol/L: 16.8724

Surface and Volume Properties
Accessible surface: 647.655	Positive charged surface: 377.022	Negative charged surface: 270.632	Volume: 366
Hydrophobic surface: 568.617	Hydrophilic surface: 79.038

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.