MMsINC Database Search


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

NCID-ZINC01648061

MMsINC code: MMs02288365

Type: Tautomer
Formula: C₃₀H₃₉N₄+

SMILES:

[n+]1(c2c(cccc2)c(N)cc1C)CCCCCCCCCCNc1cc(nc2c1cccc2)C

InChI:

InChI=1/C30H38N4/c1-23-21-29(26-16-9-11-17-28(26)33-23)32-19-13-7-5-3-4-6-8-14-20-34-24(2)22-27(31)25-15-10-12-18-30(25)34/h9-12,15-18,21-22,31H,3-8,13-14,19-20H2,1-2H3,(H,32,33)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.638 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 455.67 g/mol	logS: -7.238	SlogP: 7.37384	Reactive groups: 0

Topological Properties
Globularity: 0.0358528	Sterimol/B1: 2.0831	Sterimol/B2: 4.23244	Sterimol/B3: 6.35894
Sterimol/B4: 8.64222	Sterimol/L: 26.4238

Surface and Volume Properties
Accessible surface: 861.395	Positive charged surface: 593.406	Negative charged surface: 257.145	Volume: 489.25
Hydrophobic surface: 763.958	Hydrophilic surface: 97.437

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

search links for this molecule:

Parent related molecule:

MMs02288364
NCID-ZINC01648061