MMsINC Database Search


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

MMsINC code: MMs03492797

Type: Neutral
Formula: C₂₉H₂₃N₄O+

SMILES:

O(C)c1ccccc1-c1nc2c(n1-c1[n+]([nH]c(c1)-c1ccccc1)-c1ccccc1)c
ccc2

InChI:

InChI=1/C29H22N4O/c1-34-27-19-11-8-16-23(27)29-30-24-17-9-10-18-26(24)32(29)28-20-25(21-12-4-2-5-13-21)31-33(28)22-14-6-3-7-15-22/h2-20H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.161 kcal/mol

Physical Properties
Molecular Weight: 443.53 g/mol	logS: -9.09445	SlogP: 5.9729	Reactive groups: 0

Topological Properties
Globularity: 0.206291	Sterimol/B1: 2.14484	Sterimol/B2: 3.38906	Sterimol/B3: 5.75793
Sterimol/B4: 11.8419	Sterimol/L: 15.6774

Surface and Volume Properties
Accessible surface: 710.867	Positive charged surface: 431.572	Negative charged surface: 279.295	Volume: 438.25
Hydrophobic surface: 670.457	Hydrophilic surface: 40.41

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.