MMsINC Database Search


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

MMsINC code: MMs00711900

Type: Tautomer
Formula: C₂₅H₃₀N₄+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ncccc1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C25H28N4/c1-2-29-24-9-4-3-8-22(24)23-17-20(10-11-25(23)29)18-27-13-15-28(16-14-27)19-21-7-5-6-12-26-21/h3-12,17H,2,13-16,18-19H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.069 kcal/mol

Physical Properties
Molecular Weight: 386.543 g/mol	logS: -4.27476	SlogP: 2.4922	Reactive groups: 0

Topological Properties
Globularity: 0.0596882	Sterimol/B1: 3.10885	Sterimol/B2: 3.28793	Sterimol/B3: 4.55912
Sterimol/B4: 7.84941	Sterimol/L: 19.2031

Surface and Volume Properties
Accessible surface: 708.125	Positive charged surface: 504.273	Negative charged surface: 191.897	Volume: 411
Hydrophobic surface: 646.879	Hydrophilic surface: 61.246

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00711899
CHEMBRIDGE-ZINC02501460