MMsINC Database Search


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MMsINC code: MMs03300058

Type: Neutral
Formula: C₂₃H₁₈N₄O

SMILES:

O=C(N1N=C(CC1c1[nH]c2c(n1)cccc2)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H18N4O/c28-23(17-11-5-2-6-12-17)27-21(15-20(26-27)16-9-3-1-4-10-16)22-24-18-13-7-8-14-19(18)25-22/h1-14,21H,15H2,(H,24,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.928 kcal/mol

Physical Properties
Molecular Weight: 366.424 g/mol	logS: -5.78114	SlogP: 4.6499	Reactive groups: 0

Topological Properties
Globularity: 0.118864	Sterimol/B1: 3.13219	Sterimol/B2: 3.71489	Sterimol/B3: 4.67697
Sterimol/B4: 11.3207	Sterimol/L: 15.8256

Surface and Volume Properties
Accessible surface: 634.886	Positive charged surface: 347.345	Negative charged surface: 287.541	Volume: 355.625
Hydrophobic surface: 561.16	Hydrophilic surface: 73.726

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.