MMsINC Database Search


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MMsINC code: MMs03429665

Type: Neutral
Formula: C₂₃H₁₈N₄O

SMILES:

O1c2c(cc(cc2)C)/C(=N/Nc2[nH]c3c(n2)cccc3)/C=C1c1ccccc1

InChI:

InChI=1/C23H18N4O/c1-15-11-12-21-17(13-15)20(14-22(28-21)16-7-3-2-4-8-16)26-27-23-24-18-9-5-6-10-19(18)25-23/h2-14H,1H3,(H2,24,25,27)/b26-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.83 kcal/mol

Physical Properties
Molecular Weight: 366.424 g/mol	logS: -7.65977	SlogP: 5.12102	Reactive groups: 0

Topological Properties
Globularity: 0.0119711	Sterimol/B1: 2.42348	Sterimol/B2: 2.55602	Sterimol/B3: 3.26507
Sterimol/B4: 10.3411	Sterimol/L: 18.9856

Surface and Volume Properties
Accessible surface: 636.625	Positive charged surface: 357.913	Negative charged surface: 278.713	Volume: 356
Hydrophobic surface: 556.931	Hydrophilic surface: 79.694

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.