MMsINC Database Search


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

MMsINC code: MMs03153879

Type: Neutral
Formula: C₂₅H₂₅N₃O

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CNc1ncc(n1C)-c1ccc(cc1)C

InChI:

InChI=1/C25H25N3O/c1-19-8-12-22(13-9-19)24-17-27-25(28(24)2)26-16-20-10-14-23(15-11-20)29-18-21-6-4-3-5-7-21/h3-15,17H,16,18H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8705 kcal/mol

Physical Properties
Molecular Weight: 383.495 g/mol	logS: -6.73659	SlogP: 6.47862	Reactive groups: 0

Topological Properties
Globularity: 0.0183959	Sterimol/B1: 3.11779	Sterimol/B2: 3.24705	Sterimol/B3: 4.25498
Sterimol/B4: 6.09069	Sterimol/L: 24.3224

Surface and Volume Properties
Accessible surface: 724.11	Positive charged surface: 462.799	Negative charged surface: 261.312	Volume: 396.125
Hydrophobic surface: 673.875	Hydrophilic surface: 50.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.