MMsINC Database Search


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

MMsINC code: MMs01267878

Type: Ionized
Formula: C₂₀H₃₄NO₂+

SMILES:

O(CC(O)C[NH2+]C1CCCCCCC1)c1c(C)c(ccc1C)C

InChI:

InChI=1/C20H33NO2/c1-15-11-12-16(2)20(17(15)3)23-14-19(22)13-21-18-9-7-5-4-6-8-10-18/h11-12,18-19,21-22H,4-10,13-14H2,1-3H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2254 kcal/mol

Physical Properties
Molecular Weight: 320.497 g/mol	logS: -4.27171	SlogP: 3.02786	Reactive groups: 0

Topological Properties
Globularity: 0.0592626	Sterimol/B1: 2.24839	Sterimol/B2: 3.51244	Sterimol/B3: 3.88232
Sterimol/B4: 7.60126	Sterimol/L: 17.7764

Surface and Volume Properties
Accessible surface: 625.869	Positive charged surface: 470.491	Negative charged surface: 155.379	Volume: 354.375
Hydrophobic surface: 574.876	Hydrophilic surface: 50.993

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:

MMs01267877
ENAMINE-ZINC02639146