MMsINC Database Search


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

MMsINC code: MMs00803594

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

O(C(C)C)c1ccccc1C[NH2+]Cc1ccccc1

InChI:

InChI=1/C17H21NO/c1-14(2)19-17-11-7-6-10-16(17)13-18-12-15-8-4-3-5-9-15/h3-11,14,18H,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7132 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.57369	SlogP: 3.2702	Reactive groups: 0

Topological Properties
Globularity: 0.138766	Sterimol/B1: 2.49633	Sterimol/B2: 2.61012	Sterimol/B3: 4.91583
Sterimol/B4: 7.58628	Sterimol/L: 14.1372

Surface and Volume Properties
Accessible surface: 517.125	Positive charged surface: 337.613	Negative charged surface: 179.512	Volume: 284.5
Hydrophobic surface: 457.311	Hydrophilic surface: 59.814

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

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:

MMs00803593
CHEMBRIDGE-ZINC04856149