MMsINC Database Search


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

MMsINC code: MMs02334775

Type: Ionized
Formula: C₁₉H₂₆NO+

SMILES:

OC(C([NH+](C)C)C)c1c2c(c3CCCCc3c1)cccc2

InChI:

InChI=1/C19H25NO/c1-13(20(2)3)19(21)18-12-14-8-4-5-9-15(14)16-10-6-7-11-17(16)18/h6-7,10-13,19,21H,4-5,8-9H2,1-3H3/p+1/t13-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1718 kcal/mol

Physical Properties
Molecular Weight: 284.423 g/mol	logS: -5.11073	SlogP: 2.38044	Reactive groups: 0

Topological Properties
Globularity: 0.0818313	Sterimol/B1: 2.28856	Sterimol/B2: 5.25722	Sterimol/B3: 5.46502
Sterimol/B4: 5.70745	Sterimol/L: 14.3926

Surface and Volume Properties
Accessible surface: 538.361	Positive charged surface: 409.562	Negative charged surface: 120.931	Volume: 312
Hydrophobic surface: 446.46	Hydrophilic surface: 91.901

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

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:

MMs02334774
NCID-ZINC01706356