MMsINC Database Search


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MMsINC code: MMs02610217

Type: Neutral
Formula: C₂₃H₂₀N₄

SMILES:

n1c(cc(nc1C)Nc1ccccc1)-c1cc(cnc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H20N4/c1-16-8-10-18(11-9-16)19-12-20(15-24-14-19)22-13-23(26-17(2)25-22)27-21-6-4-3-5-7-21/h3-15H,1-2H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.439 kcal/mol

Physical Properties
Molecular Weight: 352.441 g/mol	logS: -6.24895	SlogP: 5.56604	Reactive groups: 0

Topological Properties
Globularity: 0.00874184	Sterimol/B1: 2.58463	Sterimol/B2: 2.94294	Sterimol/B3: 3.30073
Sterimol/B4: 6.70363	Sterimol/L: 20.5461

Surface and Volume Properties
Accessible surface: 648.408	Positive charged surface: 386.527	Negative charged surface: 246.249	Volume: 357.5
Hydrophobic surface: 580.416	Hydrophilic surface: 67.992

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.