MMsINC Database Search


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MMsINC code: MMs00379026

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN(C(=O)c1ccncc1)CCc1ccccc1

InChI:

InChI=1/C23H20N4O2/c28-22-19-8-4-5-9-20(19)25-21(26-22)16-27(15-12-17-6-2-1-3-7-17)23(29)18-10-13-24-14-11-18/h1-11,13-14H,12,15-16H2,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4904 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -4.59716	SlogP: 3.24007	Reactive groups: 0

Topological Properties
Globularity: 0.146436	Sterimol/B1: 4.27842	Sterimol/B2: 4.6288	Sterimol/B3: 4.69983
Sterimol/B4: 9.02514	Sterimol/L: 14.7551

Surface and Volume Properties
Accessible surface: 643.749	Positive charged surface: 391.63	Negative charged surface: 252.119	Volume: 370.25
Hydrophobic surface: 529.827	Hydrophilic surface: 113.922

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.