MMsINC Database Search


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

MMsINC code: MMs02354051

Type: Ionized
Formula: C₁₇H₂₈NO+

SMILES:

OC(C(C[NH+](C)C)C)(CC=C(C)C)c1ccccc1

InChI:

InChI=1/C17H27NO/c1-14(2)11-12-17(19,15(3)13-18(4)5)16-9-7-6-8-10-16/h6-11,15,19H,12-13H2,1-5H3/p+1/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8567 kcal/mol

Physical Properties
Molecular Weight: 262.417 g/mol	logS: -2.78534	SlogP: 2.3226	Reactive groups: 0

Topological Properties
Globularity: 0.179399	Sterimol/B1: 2.10817	Sterimol/B2: 3.59234	Sterimol/B3: 3.98998
Sterimol/B4: 8.54968	Sterimol/L: 14.5613

Surface and Volume Properties
Accessible surface: 531.73	Positive charged surface: 408.623	Negative charged surface: 123.107	Volume: 306.375
Hydrophobic surface: 439.357	Hydrophilic surface: 92.373

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:

MMs02354050
NCID-ZINC01731175