MMsINC Database Search


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

MMsINC code: MMs02384056

Type: Ionized
Formula: C₁₉H₂₈N₃O+

SMILES:

O(C)c1cc(NCCCCC2[NH2+]CCCC2)c2ncccc2c1

InChI:

InChI=1/C19H27N3O/c1-23-17-13-15-7-6-12-22-19(15)18(14-17)21-11-5-3-9-16-8-2-4-10-20-16/h6-7,12-14,16,20-21H,2-5,8-11H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6305 kcal/mol

Physical Properties
Molecular Weight: 314.453 g/mol	logS: -2.92227	SlogP: 2.9415	Reactive groups: 0

Topological Properties
Globularity: 0.0205423	Sterimol/B1: 2.57259	Sterimol/B2: 2.81463	Sterimol/B3: 3.2098
Sterimol/B4: 9.386	Sterimol/L: 18.5917

Surface and Volume Properties
Accessible surface: 630.582	Positive charged surface: 515.722	Negative charged surface: 109.575	Volume: 335.625
Hydrophobic surface: 560.491	Hydrophilic surface: 70.091

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

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:

MMs02384055
NCID-ZINC04365389