MMsINC Database Search


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

MMsINC code: MMs01183786

Type: Neutral
Formula: C₂₆H₂₁N₅O

SMILES:

O=C(N(Cc1cccnc1)Cc1nc([nH]c1)-c1ccccc1)c1cc2c(nc1)cccc2

InChI:

InChI=1/C26H21N5O/c32-26(22-13-21-10-4-5-11-24(21)28-15-22)31(17-19-7-6-12-27-14-19)18-23-16-29-25(30-23)20-8-2-1-3-9-20/h1-16H,17-18H2,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.121 kcal/mol

Physical Properties
Molecular Weight: 419.488 g/mol	logS: -5.73402	SlogP: 5.3953	Reactive groups: 0

Topological Properties
Globularity: 0.0434248	Sterimol/B1: 3.26855	Sterimol/B2: 4.13894	Sterimol/B3: 4.40154
Sterimol/B4: 8.92178	Sterimol/L: 19.7412

Surface and Volume Properties
Accessible surface: 695.437	Positive charged surface: 410.042	Negative charged surface: 280.383	Volume: 407
Hydrophobic surface: 577.744	Hydrophilic surface: 117.693

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.