MMsINC Database Search


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

MMsINC code: MMs03331936

Type: Ionized
Formula: C₂₀H₂₀NO₂+

SMILES:

O(C)c1cc2CC[NH+](C3Cc4c(-c(c23)c1O)cccc4)CC#C

InChI:

InChI=1/C20H19NO2/c1-3-9-21-10-8-14-12-17(23-2)20(22)19-15-7-5-4-6-13(15)11-16(21)18(14)19/h1,4-7,12,16,22H,8-11H2,2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1428 kcal/mol

Physical Properties
Molecular Weight: 306.385 g/mol	logS: -4.63314	SlogP: 1.83465	Reactive groups: 0

Topological Properties
Globularity: 0.0675665	Sterimol/B1: 2.03987	Sterimol/B2: 2.99239	Sterimol/B3: 3.55638
Sterimol/B4: 10.4714	Sterimol/L: 14.7494

Surface and Volume Properties
Accessible surface: 551.137	Positive charged surface: 356.944	Negative charged surface: 188.716	Volume: 311.375
Hydrophobic surface: 478.573	Hydrophilic surface: 72.564

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:

MMs03331935
PUBCHEM-ZINC05639751