MMsINC Database Search


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MMsINC code: MMs02610258

Type: Neutral
Formula: C₂₄H₂₂N₄

SMILES:

n1c(cc(nc1C)NCc1ccccc1)-c1cc(cnc1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7101 kcal/mol

Physical Properties
Molecular Weight: 366.468 g/mol	logS: -6.19299	SlogP: 5.70094	Reactive groups: 0

Topological Properties
Globularity: 0.0196138	Sterimol/B1: 3.61487	Sterimol/B2: 3.62054	Sterimol/B3: 4.9415
Sterimol/B4: 6.05231	Sterimol/L: 21.933

Surface and Volume Properties
Accessible surface: 689.212	Positive charged surface: 410.865	Negative charged surface: 262.415	Volume: 379.625
Hydrophobic surface: 608.602	Hydrophilic surface: 80.61

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.