MMsINC Database Search


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MMsINC code: MMs00898204

Type: Neutral
Formula: C₂₃H₁₆N₄O₂

SMILES:

O=C1N2C(=Nc3c1cc1c(c3)cccc1)C(=CC=C2)C(=O)NCc1cccnc1

InChI:

InChI=1/C23H16N4O2/c28-22(25-14-15-5-3-9-24-13-15)18-8-4-10-27-21(18)26-20-12-17-7-2-1-6-16(17)11-19(20)23(27)29/h1-13H,14H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6353 kcal/mol

Physical Properties
Molecular Weight: 380.407 g/mol	logS: -5.58249	SlogP: 3.7571	Reactive groups: 0

Topological Properties
Globularity: 0.0188467	Sterimol/B1: 3.49204	Sterimol/B2: 3.6352	Sterimol/B3: 3.73711
Sterimol/B4: 7.26588	Sterimol/L: 20.3623

Surface and Volume Properties
Accessible surface: 642.467	Positive charged surface: 372.009	Negative charged surface: 259.387	Volume: 355.125
Hydrophobic surface: 536.527	Hydrophilic surface: 105.94

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.