MMsINC Database Search


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MMsINC code: MMs02610250

Type: Neutral
Formula: C₂₄H₂₂N₄

SMILES:

n1c(cc(nc1C)N(Cc1ccccc1)C)-c1cc(cnc1)-c1ccccc1

InChI:

InChI=1/C24H22N4/c1-18-26-23(14-24(27-18)28(2)17-19-9-5-3-6-10-19)22-13-21(15-25-16-22)20-11-7-4-8-12-20/h3-16H,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1976 kcal/mol

Physical Properties
Molecular Weight: 366.468 g/mol	logS: -5.85002	SlogP: 5.41682	Reactive groups: 0

Topological Properties
Globularity: 0.0631162	Sterimol/B1: 2.00192	Sterimol/B2: 2.20063	Sterimol/B3: 6.14907
Sterimol/B4: 7.98523	Sterimol/L: 18.8497

Surface and Volume Properties
Accessible surface: 659.448	Positive charged surface: 406.582	Negative charged surface: 236.653	Volume: 376.625
Hydrophobic surface: 604.873	Hydrophilic surface: 54.575

Pharmacophoric Properties
Hydrogen bond donors: 0	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.