MMsINC Database Search


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MMsINC code: MMs00865179

Type: Neutral
Formula: C₂₅H₂₄N₄

SMILES:

n1c(nc2c(cccc2)c1N1CCC(CC1)Cc1ccccc1)-c1ccncc1

InChI:

InChI=1/C25H24N4/c1-2-6-19(7-3-1)18-20-12-16-29(17-13-20)25-22-8-4-5-9-23(22)27-24(28-25)21-10-14-26-15-11-21/h1-11,14-15,20H,12-13,16-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.527 kcal/mol

Physical Properties
Molecular Weight: 380.495 g/mol	logS: -6.57214	SlogP: 5.15087	Reactive groups: 0

Topological Properties
Globularity: 0.0843337	Sterimol/B1: 2.7857	Sterimol/B2: 5.46274	Sterimol/B3: 6.01623
Sterimol/B4: 7.9845	Sterimol/L: 16.8052

Surface and Volume Properties
Accessible surface: 666.655	Positive charged surface: 443.262	Negative charged surface: 215.096	Volume: 385.375
Hydrophobic surface: 616.489	Hydrophilic surface: 50.166

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.