MMsINC Database Search


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MMsINC code: MMs01029387

Type: Neutral
Formula: C₂₅H₂₄N₄O₂

SMILES:

O=C1N(N=C(c2c1cccc2)Cc1cccnc1)CC(=O)N(CC)c1cc(ccc1)C

InChI:

InChI=1/C25H24N4O2/c1-3-28(20-10-6-8-18(2)14-20)24(30)17-29-25(31)22-12-5-4-11-21(22)23(27-29)15-19-9-7-13-26-16-19/h4-14,16H,3,15,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.363 kcal/mol

Physical Properties
Molecular Weight: 412.493 g/mol	logS: -5.34826	SlogP: 3.84569	Reactive groups: 0

Topological Properties
Globularity: 0.207126	Sterimol/B1: 2.54954	Sterimol/B2: 6.08187	Sterimol/B3: 6.64653
Sterimol/B4: 7.85353	Sterimol/L: 15.8293

Surface and Volume Properties
Accessible surface: 689.407	Positive charged surface: 442.353	Negative charged surface: 247.054	Volume: 408.5
Hydrophobic surface: 591.202	Hydrophilic surface: 98.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.