MMsINC Database Search


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MMsINC code: MMs02217116

Type: Ionized
Formula: C₁₂H₁₉N₂O+

SMILES:

O=C(NCC[NH+](C)C)Cc1ccccc1

InChI:

InChI=1/C12H18N2O/c1-14(2)9-8-13-12(15)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,13,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9517 kcal/mol

Physical Properties
Molecular Weight: 207.297 g/mol	logS: -1.46598	SlogP: -0.51023	Reactive groups: 0

Topological Properties
Globularity: 0.089759	Sterimol/B1: 3.26539	Sterimol/B2: 3.79006	Sterimol/B3: 3.97998
Sterimol/B4: 4.57771	Sterimol/L: 14.5433

Surface and Volume Properties
Accessible surface: 477.511	Positive charged surface: 366.096	Negative charged surface: 111.415	Volume: 228.125
Hydrophobic surface: 377.773	Hydrophilic surface: 99.738

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02217115
NCID-ZINC00451723