MMsINC Database Search


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MMsINC code: MMs03030518

Type: Ionized
Formula: C₁₄H₂₀NO₂+

SMILES:

O(C(=O)C1CCC[NH+](C1)C)Cc1ccccc1

InChI:

InChI=1/C14H19NO2/c1-15-9-5-8-13(10-15)14(16)17-11-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.071 kcal/mol

Physical Properties
Molecular Weight: 234.319 g/mol	logS: -1.94897	SlogP: 0.9209	Reactive groups: 0

Topological Properties
Globularity: 0.0919958	Sterimol/B1: 1.97274	Sterimol/B2: 3.58997	Sterimol/B3: 3.9238
Sterimol/B4: 6.91962	Sterimol/L: 13.9355

Surface and Volume Properties
Accessible surface: 493.34	Positive charged surface: 368.926	Negative charged surface: 124.415	Volume: 248.375
Hydrophobic surface: 415.015	Hydrophilic surface: 78.325

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:

MMs03030517
PUBCHEM-ZINC03638700