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MMsINC code: MMs02839170

Type: Ionized
Formula: C₁₇H₂₇N₂O₂+

SMILES:

O(C(=O)c1ccc(N)cc1)C(C[NH2+]C1CCC(CC1)C)C

InChI:

InChI=1/C17H26N2O2/c1-12-3-9-16(10-4-12)19-11-13(2)21-17(20)14-5-7-15(18)8-6-14/h5-8,12-13,16,19H,3-4,9-11,18H2,1-2H3/p+1/t12-,13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4723 kcal/mol

Physical Properties
Molecular Weight: 291.415 g/mol	logS: -3.54361	SlogP: 1.9562	Reactive groups: 0

Topological Properties
Globularity: 0.0668911	Sterimol/B1: 3.13719	Sterimol/B2: 3.51963	Sterimol/B3: 3.71132
Sterimol/B4: 8.18442	Sterimol/L: 16.1553

Surface and Volume Properties
Accessible surface: 581.882	Positive charged surface: 429.805	Negative charged surface: 152.077	Volume: 310.375
Hydrophobic surface: 437.449	Hydrophilic surface: 144.433

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

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:

MMs02839169
PUBCHEM-ZINC01995985