MMsINC Database Search


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MMsINC code: MMs00700536

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1ccccc1

InChI:

InChI=1/C14H20N2O2/c17-14(13-5-2-1-3-6-13)15-7-4-8-16-9-11-18-12-10-16/h1-3,5-6H,4,7-12H2,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8416 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -1.89776	SlogP: -0.2784	Reactive groups: 0

Topological Properties
Globularity: 0.072249	Sterimol/B1: 3.48924	Sterimol/B2: 3.67936	Sterimol/B3: 4.32432
Sterimol/B4: 5.06245	Sterimol/L: 16.7245

Surface and Volume Properties
Accessible surface: 512.087	Positive charged surface: 384.775	Negative charged surface: 127.312	Volume: 260.25
Hydrophobic surface: 429.538	Hydrophilic surface: 82.549

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:

MMs00700535
CHEMBRIDGE-ZINC02024786