MMsINC Database Search


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MMsINC code: MMs00644441

Type: Neutral
Formula: C₂₅H₂₂N₄O

SMILES:

O=C(Nc1c(nc(nc1-c1ccccc1)N(C)C)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H22N4O/c1-29(2)25-27-21(18-12-6-3-7-13-18)23(22(28-25)19-14-8-4-9-15-19)26-24(30)20-16-10-5-11-17-20/h3-17H,1-2H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.77 kcal/mol

Physical Properties
Molecular Weight: 394.478 g/mol	logS: -7.57724	SlogP: 5.1289	Reactive groups: 0

Topological Properties
Globularity: 0.0648778	Sterimol/B1: 3.31346	Sterimol/B2: 3.40083	Sterimol/B3: 4.54391
Sterimol/B4: 10.1599	Sterimol/L: 16.2728

Surface and Volume Properties
Accessible surface: 659.315	Positive charged surface: 426.695	Negative charged surface: 227.043	Volume: 391.5
Hydrophobic surface: 613.997	Hydrophilic surface: 45.318

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.