MMsINC Database Search


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

MMsINC code: MMs01681309

Type: Ionized
Formula: C₁₉H₃₅N₃O+2

SMILES:

[O-]C(C[NH2+]C1CC[NH+](CC1)Cc1ccccc1)C[NH+](CC)CC

InChI:

InChI=1/C19H32N3O/c1-3-21(4-2)16-19(23)14-20-18-10-12-22(13-11-18)15-17-8-6-5-7-9-17/h5-9,18-20H,3-4,10-16H2,1-2H3/q-1/p+3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8872 kcal/mol

Physical Properties
Molecular Weight: 321.509 g/mol	logS: -1.92377	SlogP: -1.2125	Reactive groups: 0

Topological Properties
Globularity: 0.0512876	Sterimol/B1: 2.52559	Sterimol/B2: 2.89259	Sterimol/B3: 4.3931
Sterimol/B4: 7.46774	Sterimol/L: 18.5838

Surface and Volume Properties
Accessible surface: 648.483	Positive charged surface: 500.962	Negative charged surface: 147.52	Volume: 362.375
Hydrophobic surface: 536.124	Hydrophilic surface: 112.359

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 3
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:

MMs01681308
ENAMINE-ZINC06590169