MMsINC Database Search


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

MMsINC code: MMs01892983

Type: Ionized
Formula: C₂₀H₂₈N₃O+

SMILES:

O=C(CN1CC[NH+](CC1)C1CCCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H27N3O/c24-20(18-14-21-19-9-5-4-8-17(18)19)15-22-10-12-23(13-11-22)16-6-2-1-3-7-16/h4-5,8-9,14,16,21H,1-3,6-7,10-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4451 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -3.37106	SlogP: 1.8838	Reactive groups: 0

Topological Properties
Globularity: 0.0438372	Sterimol/B1: 2.54649	Sterimol/B2: 3.27255	Sterimol/B3: 3.97517
Sterimol/B4: 6.57739	Sterimol/L: 19.217

Surface and Volume Properties
Accessible surface: 610.482	Positive charged surface: 448.259	Negative charged surface: 157.091	Volume: 343.625
Hydrophobic surface: 522.672	Hydrophilic surface: 87.81

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

search links for this molecule:

Parent related molecule:

MMs01892982
IBS-ZINC04785468