MMsINC Database Search


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

MMsINC code: MMs02542666

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

OC(C([NH2+]C(C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H21NO/c1-13(2)18-16(14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-13,16-19H,1-2H3/p+1/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1012 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.32077	SlogP: 2.6241	Reactive groups: 0

Topological Properties
Globularity: 0.186992	Sterimol/B1: 2.42774	Sterimol/B2: 3.51686	Sterimol/B3: 3.98459
Sterimol/B4: 7.82708	Sterimol/L: 14.3631

Surface and Volume Properties
Accessible surface: 512.683	Positive charged surface: 329.328	Negative charged surface: 183.356	Volume: 283.375
Hydrophobic surface: 431.123	Hydrophilic surface: 81.56

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:

MMs02542665
OAKWOOD-ZINC00057007