MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01382592

Type: Neutral
Formula: C₂₅H₂₄N₄O

SMILES:

O(C)c1ccc(N2CCN(CC2)c2nc(nc3c2cccc3)-c2ccccc2)cc1

InChI:

InChI=1/C25H24N4O/c1-30-21-13-11-20(12-14-21)28-15-17-29(18-16-28)25-22-9-5-6-10-23(22)26-24(27-25)19-7-3-2-4-8-19/h2-14H,15-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=209.844 kcal/mol

Physical Properties
Molecular Weight: 396.494 g/mol	logS: -6.97972	SlogP: 4.632	Reactive groups: 0

Topological Properties
Globularity: 0.0467093	Sterimol/B1: 2.77655	Sterimol/B2: 4.42432	Sterimol/B3: 6.0243
Sterimol/B4: 7.19991	Sterimol/L: 20.1804

Surface and Volume Properties
Accessible surface: 689.927	Positive charged surface: 447.809	Negative charged surface: 233.52	Volume: 393.375
Hydrophobic surface: 633.294	Hydrophilic surface: 56.633

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: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.