MMsINC Database Search


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MMsINC code: MMs03100036

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

O(Cc1ccccc1)C(=O)N1CC(CC1)C[NH3+]

InChI:

InChI=1/C13H18N2O2/c14-8-12-6-7-15(9-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12H,6-10,14H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8048 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -1.59575	SlogP: 1.1534	Reactive groups: 0

Topological Properties
Globularity: 0.0451477	Sterimol/B1: 2.80456	Sterimol/B2: 2.95091	Sterimol/B3: 3.2964
Sterimol/B4: 4.92888	Sterimol/L: 16.0755

Surface and Volume Properties
Accessible surface: 494.036	Positive charged surface: 371.294	Negative charged surface: 122.742	Volume: 241.875
Hydrophobic surface: 374.072	Hydrophilic surface: 119.964

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:

MMs03100035
PUBCHEM-ZINC04204178