MMsINC Database Search


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

MMsINC code: MMs02720364

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O=C(NCc1ccncc1)c1cc(nc2c1cc(cc2)C)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C26H25N3O/c1-17(2)20-5-7-21(8-6-20)25-15-23(22-14-18(3)4-9-24(22)29-25)26(30)28-16-19-10-12-27-13-11-19/h4-15,17H,16H2,1-3H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.418 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -7.00277	SlogP: 5.92502	Reactive groups: 0

Topological Properties
Globularity: 0.0516086	Sterimol/B1: 3.30903	Sterimol/B2: 3.62913	Sterimol/B3: 3.70086
Sterimol/B4: 12.1102	Sterimol/L: 16.7489

Surface and Volume Properties
Accessible surface: 726.759	Positive charged surface: 463.758	Negative charged surface: 252.098	Volume: 403.375
Hydrophobic surface: 615.982	Hydrophilic surface: 110.777

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.