MMsINC Database Search


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MMsINC code: MMs02614235

Type: Neutral
Formula: C₂₅H₂₂N₄

SMILES:

n1c(cc(nc1-c1ccccc1)NCC=C)-c1cc(cnc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H22N4/c1-3-13-27-24-15-23(28-25(29-24)20-7-5-4-6-8-20)22-14-21(16-26-17-22)19-11-9-18(2)10-12-19/h3-12,14-17H,1,13H2,2H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4517 kcal/mol

Physical Properties
Molecular Weight: 378.479 g/mol	logS: -7.61469	SlogP: 5.77892	Reactive groups: 0

Topological Properties
Globularity: 0.00735229	Sterimol/B1: 2.68641	Sterimol/B2: 2.8075	Sterimol/B3: 5.68099
Sterimol/B4: 8.1556	Sterimol/L: 19.5971

Surface and Volume Properties
Accessible surface: 697.503	Positive charged surface: 390.061	Negative charged surface: 285.919	Volume: 386.625
Hydrophobic surface: 567.287	Hydrophilic surface: 130.216

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.