MMsINC Database Search


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MMsINC code: MMs00849156

Type: Ionized
Formula: C₁₄H₂₀NO₂+

SMILES:

O(C(=O)C1[NH2+]C(CCC1)C)Cc1ccccc1

InChI:

InChI=1/C14H19NO2/c1-11-6-5-9-13(15-11)14(16)17-10-12-7-3-2-4-8-12/h2-4,7-8,11,13,15H,5-6,9-10H2,1H3/p+1/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6707 kcal/mol

Physical Properties
Molecular Weight: 234.319 g/mol	logS: -2.59052	SlogP: 1.5006	Reactive groups: 0

Topological Properties
Globularity: 0.0699573	Sterimol/B1: 2.90153	Sterimol/B2: 3.52616	Sterimol/B3: 3.53984
Sterimol/B4: 5.3733	Sterimol/L: 15.5066

Surface and Volume Properties
Accessible surface: 495.16	Positive charged surface: 345.683	Negative charged surface: 149.477	Volume: 249.625
Hydrophobic surface: 413.488	Hydrophilic surface: 81.672

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00849155
CHEMDIV-ZINC00287109