MMsINC Database Search


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

NCID-ZINC05432478

MMsINC code: MMs02461391

Type: Ionized
Formula: C₃₂H₃₂N₅+

SMILES:

[NH2+](CCCNc1c2c(nc3c1cccc3)cccc2)CCCNc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C32H31N5/c1-5-15-27-23(11-1)31(24-12-2-6-16-28(24)36-27)34-21-9-19-33-20-10-22-35-32-25-13-3-7-17-29(25)37-30-18-8-4-14-26(30)32/h1-8,11-18,33H,9-10,19-22H2,(H,34,36)(H,35,37)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.822 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 486.643 g/mol	logS: -7.78867	SlogP: 5.957	Reactive groups: 0

Topological Properties
Globularity: 0.0116603	Sterimol/B1: 2.458	Sterimol/B2: 2.72449	Sterimol/B3: 3.05556
Sterimol/B4: 9.80351	Sterimol/L: 22.9108

Surface and Volume Properties
Accessible surface: 866.238	Positive charged surface: 553.98	Negative charged surface: 292.731	Volume: 498.875
Hydrophobic surface: 745.183	Hydrophilic surface: 121.055

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs02461389
NCID-ZINC05432478