MMsINC Database Search


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MMsINC code: MMs02610294

Type: Neutral
Formula: C₂₅H₂₄N₄

SMILES:

n1c(cc(nc1C)NC(C)c1ccccc1)-c1cc(cnc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H24N4/c1-17-9-11-21(12-10-17)22-13-23(16-26-15-22)24-14-25(29-19(3)28-24)27-18(2)20-7-5-4-6-8-20/h4-16,18H,1-3H3,(H,27,28,29)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4312 kcal/mol

Physical Properties
Molecular Weight: 380.495 g/mol	logS: -6.5202	SlogP: 6.09104	Reactive groups: 0

Topological Properties
Globularity: 0.0234029	Sterimol/B1: 3.13902	Sterimol/B2: 4.23172	Sterimol/B3: 4.84831
Sterimol/B4: 6.23305	Sterimol/L: 21.5417

Surface and Volume Properties
Accessible surface: 699.439	Positive charged surface: 414.692	Negative charged surface: 268.815	Volume: 395.5
Hydrophobic surface: 612.226	Hydrophilic surface: 87.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.