MMsINC Database Search


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MMsINC code: MMs02302890

Type: Ionized
Formula: C₁₂H₁₉N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)CC[NH2+]CC(C)C

InChI:

InChI=1/C12H18N2O2/c1-10(2)9-13-8-7-11-3-5-12(6-4-11)14(15)16/h3-6,10,13H,7-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4547 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -2.68344	SlogP: 1.35667	Reactive groups: 0

Topological Properties
Globularity: 0.0531554	Sterimol/B1: 2.40855	Sterimol/B2: 2.70772	Sterimol/B3: 4.25607
Sterimol/B4: 4.51497	Sterimol/L: 16.2791

Surface and Volume Properties
Accessible surface: 486.199	Positive charged surface: 303.418	Negative charged surface: 182.782	Volume: 234.25
Hydrophobic surface: 341.71	Hydrophilic surface: 144.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02302889
NCID-ZINC01666771