MMsINC Database Search


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

MMsINC code: MMs00110322

Type: Ionized
Formula: C₁₁H₁₆NO+

SMILES:

O1CCc2c(cccc2)C1C[NH2+]C

InChI:

InChI=1/C11H15NO/c1-12-8-11-10-5-3-2-4-9(10)6-7-13-11/h2-5,11-12H,6-8H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5593 kcal/mol

Physical Properties
Molecular Weight: 178.255 g/mol	logS: -1.4275	SlogP: 0.58907	Reactive groups: 0

Topological Properties
Globularity: 0.0907696	Sterimol/B1: 2.53447	Sterimol/B2: 3.89326	Sterimol/B3: 4.12566
Sterimol/B4: 5.38554	Sterimol/L: 12.3708

Surface and Volume Properties
Accessible surface: 397.4	Positive charged surface: 319.404	Negative charged surface: 77.9962	Volume: 193.125
Hydrophobic surface: 340.733	Hydrophilic surface: 56.667

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

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:

MMs00110321
ASINEX-ZINC00290142