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MMsINC code: MMs00460687

Type: Ionized
Formula: C₁₇H₂₅N₂O₂+

SMILES:

O(CC1C2[NH+](CCC1)CCCC2)C(=O)Nc1ccccc1

InChI:

InChI=1/C17H24N2O2/c20-17(18-15-8-2-1-3-9-15)21-13-14-7-6-12-19-11-5-4-10-16(14)19/h1-3,8-9,14,16H,4-7,10-13H2,(H,18,20)/p+1/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8543 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -2.92015	SlogP: 2.0825	Reactive groups: 0

Topological Properties
Globularity: 0.0694561	Sterimol/B1: 3.15446	Sterimol/B2: 3.7891	Sterimol/B3: 4.15059
Sterimol/B4: 5.38765	Sterimol/L: 17.1041

Surface and Volume Properties
Accessible surface: 558.095	Positive charged surface: 410.284	Negative charged surface: 147.811	Volume: 301.875
Hydrophobic surface: 484.778	Hydrophilic surface: 73.317

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00460686
AURORAFEINCHEMIE-ZINC04006936