MMsINC Database Search


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

MMsINC code: MMs03255659

Type: Neutral
Formula: C₂₆H₂₃N₃O

SMILES:

O=C(N)c1c(c(n(c1N=C(C)C)-c1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C26H23N3O/c1-18(2)28-26-23(25(27)30)22(19-12-6-3-7-13-19)24(20-14-8-4-9-15-20)29(26)21-16-10-5-11-17-21/h3-17H,1-2H3,(H2,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.18 kcal/mol

Physical Properties
Molecular Weight: 393.49 g/mol	logS: -7.40127	SlogP: 6.0225	Reactive groups: 0

Topological Properties
Globularity: 0.186379	Sterimol/B1: 2.19364	Sterimol/B2: 4.00647	Sterimol/B3: 5.65782
Sterimol/B4: 8.804	Sterimol/L: 14.3111

Surface and Volume Properties
Accessible surface: 661.688	Positive charged surface: 408.48	Negative charged surface: 253.208	Volume: 401.375
Hydrophobic surface: 570.736	Hydrophilic surface: 90.952

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

MMs03255660
PUBCHEM-ZINC05390023