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MMsINC code: MMs02852469

Type: Ionized
Formula: C₁₆H₂₅N₂O₂+

SMILES:

O(CC1CCC[NH+](C1)CC)C(=O)Nc1ccccc1C

InChI:

InChI=1/C16H24N2O2/c1-3-18-10-6-8-14(11-18)12-20-16(19)17-15-9-5-4-7-13(15)2/h4-5,7,9,14H,3,6,8,10-12H2,1-2H3,(H,17,19)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1116 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -2.65368	SlogP: 1.85832	Reactive groups: 0

Topological Properties
Globularity: 0.032728	Sterimol/B1: 2.45085	Sterimol/B2: 4.02684	Sterimol/B3: 4.38881
Sterimol/B4: 4.5678	Sterimol/L: 18.5734

Surface and Volume Properties
Accessible surface: 568.914	Positive charged surface: 417.415	Negative charged surface: 151.5	Volume: 294.375
Hydrophobic surface: 480.351	Hydrophilic surface: 88.563

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:

MMs02852468
PUBCHEM-ZINC02016394