MMsINC Database Search


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

MMsINC code: MMs02345233

Type: Ionized
Formula: C₁₆H₂₀NO+

SMILES:

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

InChI:

InChI=1/C16H19NO/c1-17(2)15(13-9-5-3-6-10-13)16(18)14-11-7-4-8-12-14/h3-12,15-16,18H,1-2H3/p+1/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8804 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -2.7973	SlogP: 1.7968	Reactive groups: 0

Topological Properties
Globularity: 0.184717	Sterimol/B1: 2.85422	Sterimol/B2: 3.43565	Sterimol/B3: 4.28103
Sterimol/B4: 6.28999	Sterimol/L: 14.3661

Surface and Volume Properties
Accessible surface: 480.319	Positive charged surface: 334.592	Negative charged surface: 145.727	Volume: 266.875
Hydrophobic surface: 402.924	Hydrophilic surface: 77.395

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:

MMs02345232
NCID-ZINC01720241