MMsINC Database Search


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MMsINC code: MMs01316193

Type: Ionized
Formula: C₁₂H₁₉N₂O+

SMILES:

O=C(NC(C[NH3+])C)c1cc(ccc1C)C

InChI:

InChI=1/C12H18N2O/c1-8-4-5-9(2)11(6-8)12(15)14-10(3)7-13/h4-6,10H,7,13H2,1-3H3,(H,14,15)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5311 kcal/mol

Physical Properties
Molecular Weight: 207.297 g/mol	logS: -2.47303	SlogP: 0.66364	Reactive groups: 0

Topological Properties
Globularity: 0.117869	Sterimol/B1: 2.30713	Sterimol/B2: 3.03356	Sterimol/B3: 4.40411
Sterimol/B4: 7.34736	Sterimol/L: 12.2722

Surface and Volume Properties
Accessible surface: 460.242	Positive charged surface: 333.597	Negative charged surface: 126.645	Volume: 223.25
Hydrophobic surface: 356.173	Hydrophilic surface: 104.069

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:

MMs01316192
ENAMINE-ZINC03226160