MMsINC Database Search


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MMsINC code: MMs02785408

Type: Neutral
Formula: C₂₅H₂₄N₄O

SMILES:

O=C(Nc1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1)N(CC)CC

InChI:

InChI=1/C25H24N4O/c1-3-29(4-2)25(30)26-20-15-16-21-22(17-20)28-24(19-13-9-6-10-14-19)23(27-21)18-11-7-5-8-12-18/h5-17H,3-4H2,1-2H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.747 kcal/mol

Physical Properties
Molecular Weight: 396.494 g/mol	logS: -6.06618	SlogP: 5.8375	Reactive groups: 0

Topological Properties
Globularity: 0.0270711	Sterimol/B1: 2.67995	Sterimol/B2: 3.64935	Sterimol/B3: 3.78801
Sterimol/B4: 7.45059	Sterimol/L: 18.9225

Surface and Volume Properties
Accessible surface: 686.376	Positive charged surface: 433.356	Negative charged surface: 249.072	Volume: 397.125
Hydrophobic surface: 576.957	Hydrophilic surface: 109.419

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.