MMsINC Database Search


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MMsINC code: MMs00338387

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)NCC[NH+]1CCCC1

InChI:

InChI=1/C14H20N2O2/c1-18-13-6-4-12(5-7-13)14(17)15-8-11-16-9-2-3-10-16/h4-7H,2-3,8-11H2,1H3,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9617 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -2.00727	SlogP: 0.1037	Reactive groups: 0

Topological Properties
Globularity: 0.0408269	Sterimol/B1: 2.88013	Sterimol/B2: 3.02848	Sterimol/B3: 3.95854
Sterimol/B4: 4.7823	Sterimol/L: 17.4236

Surface and Volume Properties
Accessible surface: 515.981	Positive charged surface: 407.461	Negative charged surface: 108.52	Volume: 259.875
Hydrophobic surface: 439.635	Hydrophilic surface: 76.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00338386
ASINEX-ZINC04454487