MMsINC Database Search


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MMsINC code: MMs02610288

Type: Neutral
Formula: C₂₅H₂₄N₄

SMILES:

n1c(cc(nc1C)NCCc1ccccc1)-c1cc(cnc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H24N4/c1-18-8-10-21(11-9-18)22-14-23(17-26-16-22)24-15-25(29-19(2)28-24)27-13-12-20-6-4-3-5-7-20/h3-11,14-17H,12-13H2,1-2H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9292 kcal/mol

Physical Properties
Molecular Weight: 380.495 g/mol	logS: -6.25446	SlogP: 5.47701	Reactive groups: 0

Topological Properties
Globularity: 0.0203698	Sterimol/B1: 3.61427	Sterimol/B2: 3.62078	Sterimol/B3: 4.53249
Sterimol/B4: 7.74682	Sterimol/L: 20.498

Surface and Volume Properties
Accessible surface: 715.715	Positive charged surface: 434.927	Negative charged surface: 264.857	Volume: 393.5
Hydrophobic surface: 635.176	Hydrophilic surface: 80.539

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.