MMsINC Database Search


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MMsINC code: MMs02610262

Type: Neutral
Formula: C₂₃H₂₀N₄

SMILES:

n1c(cc(nc1C)NCc1ccccc1)-c1cc(cnc1)-c1ccccc1

InChI:

InChI=1/C23H20N4/c1-17-26-22(13-23(27-17)25-14-18-8-4-2-5-9-18)21-12-20(15-24-16-21)19-10-6-3-7-11-19/h2-13,15-16H,14H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0847 kcal/mol

Physical Properties
Molecular Weight: 352.441 g/mol	logS: -5.71907	SlogP: 5.39252	Reactive groups: 0

Topological Properties
Globularity: 0.0227938	Sterimol/B1: 2.06144	Sterimol/B2: 3.61391	Sterimol/B3: 3.62234
Sterimol/B4: 8.89087	Sterimol/L: 20.9481

Surface and Volume Properties
Accessible surface: 655.574	Positive charged surface: 385.877	Negative charged surface: 253.484	Volume: 361.75
Hydrophobic surface: 572.726	Hydrophilic surface: 82.848

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.