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MMsINC code: MMs00577786

Type: Ionized
Formula: C₁₄H₂₁N₂O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1ccccc1O

InChI:

InChI=1/C14H20N2O3/c17-13-5-2-1-4-12(13)14(18)15-6-3-7-16-8-10-19-11-9-16/h1-2,4-5,17H,3,6-11H2,(H,15,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1151 kcal/mol

Physical Properties
Molecular Weight: 265.333 g/mol	logS: -1.53581	SlogP: -0.5728	Reactive groups: 0

Topological Properties
Globularity: 0.0733525	Sterimol/B1: 3.30277	Sterimol/B2: 3.77881	Sterimol/B3: 4.32237
Sterimol/B4: 4.66873	Sterimol/L: 16.5054

Surface and Volume Properties
Accessible surface: 519.762	Positive charged surface: 394.582	Negative charged surface: 125.18	Volume: 264.25
Hydrophobic surface: 410.373	Hydrophilic surface: 109.389

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00577785
CHEMBLOCK-ZINC04769734