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MMsINC code: MMs00452510

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

O(C(=O)CC([NH2+]C(Cc1ccccc1)C)C)C

InChI:

InChI=1/C14H21NO2/c1-11(9-13-7-5-4-6-8-13)15-12(2)10-14(16)17-3/h4-8,11-12,15H,9-10H2,1-3H3/p+1/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3431 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -2.10697	SlogP: 1.13257	Reactive groups: 1

Topological Properties
Globularity: 0.218168	Sterimol/B1: 2.36268	Sterimol/B2: 2.62079	Sterimol/B3: 4.96888
Sterimol/B4: 9.12597	Sterimol/L: 12.1899

Surface and Volume Properties
Accessible surface: 478.595	Positive charged surface: 360.385	Negative charged surface: 118.21	Volume: 255.75
Hydrophobic surface: 418.806	Hydrophilic surface: 59.789

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:

MMs00452509
AURORAFEINCHEMIE-ZINC02297847