MMsINC Database Search


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MMsINC code: MMs02610291

Type: Neutral
Formula: C₂₄H₂₂N₄

SMILES:

n1c(cc(nc1C)NCCc1ccccc1)-c1cc(cnc1)-c1ccccc1

InChI:

InChI=1/C24H22N4/c1-18-27-23(15-24(28-18)26-13-12-19-8-4-2-5-9-19)22-14-21(16-25-17-22)20-10-6-3-7-11-20/h2-11,14-17H,12-13H2,1H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.299 kcal/mol

Physical Properties
Molecular Weight: 366.468 g/mol	logS: -5.78054	SlogP: 5.16859	Reactive groups: 0

Topological Properties
Globularity: 0.0238842	Sterimol/B1: 2.2099	Sterimol/B2: 3.61649	Sterimol/B3: 3.61912
Sterimol/B4: 9.87592	Sterimol/L: 19.6324

Surface and Volume Properties
Accessible surface: 686.63	Positive charged surface: 411.554	Negative charged surface: 258.863	Volume: 377.25
Hydrophobic surface: 602.907	Hydrophilic surface: 83.723

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.