MMsINC Database Search


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

MMsINC code: MMs01828014

Type: Tautomer
Formula: C₂₉H₂₅N₃

SMILES:

[nH]1c(c(nc1-c1ccc(N(C)C)cc1)-c1ccc(cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C29H25N3/c1-32(2)26-19-17-25(18-20-26)29-30-27(23-11-7-4-8-12-23)28(31-29)24-15-13-22(14-16-24)21-9-5-3-6-10-21/h3-20H,1-2H3,(H,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.788 kcal/mol

Physical Properties
Molecular Weight: 415.54 g/mol	logS: -9.81891	SlogP: 7.1437	Reactive groups: 0

Topological Properties
Globularity: 0.0227095	Sterimol/B1: 2.80798	Sterimol/B2: 2.99198	Sterimol/B3: 3.64961
Sterimol/B4: 10.1014	Sterimol/L: 21.4414

Surface and Volume Properties
Accessible surface: 745.191	Positive charged surface: 453.512	Negative charged surface: 281.026	Volume: 430.125
Hydrophobic surface: 726.171	Hydrophilic surface: 19.02

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

search links for this molecule:

Parent related molecule:

MMs01828013
IBS-ZINC02303880