MMsINC Database Search


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MMsINC code: MMs00335401

Type: Ionized
Formula: C₁₂H₁₇N₂O+

SMILES:

O(C)c1cc2[nH]cc(c2cc1)CC([NH3+])C

InChI:

InChI=1/C12H16N2O/c1-8(13)5-9-7-14-12-6-10(15-2)3-4-11(9)12/h3-4,6-8,14H,5,13H2,1-2H3/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9598 kcal/mol

Physical Properties
Molecular Weight: 205.281 g/mol	logS: -1.75437	SlogP: 1.34937	Reactive groups: 0

Topological Properties
Globularity: 0.0688306	Sterimol/B1: 2.45821	Sterimol/B2: 3.02376	Sterimol/B3: 3.63619
Sterimol/B4: 5.83725	Sterimol/L: 14.2232

Surface and Volume Properties
Accessible surface: 437.017	Positive charged surface: 332.134	Negative charged surface: 102.283	Volume: 217.25
Hydrophobic surface: 310.83	Hydrophilic surface: 126.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00335400
ASINEX-ZINC04433168