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MMsINC code: MMs01718605

Type: Neutral
Formula: C₁₇H₂₇N₂O₃+

SMILES:

O(CC(O)C[NH+]1CCC(CC1)C(=O)N)c1cc(ccc1)CC

InChI:

InChI=1/C17H26N2O3/c1-2-13-4-3-5-16(10-13)22-12-15(20)11-19-8-6-14(7-9-19)17(18)21/h3-5,10,14-15,20H,2,6-9,11-12H2,1H3,(H2,18,21)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6057 kcal/mol

Physical Properties
Molecular Weight: 307.414 g/mol	logS: -2.68278	SlogP: -0.23113	Reactive groups: 0

Topological Properties
Globularity: 0.0352039	Sterimol/B1: 2.34169	Sterimol/B2: 2.38045	Sterimol/B3: 4.41727
Sterimol/B4: 6.5688	Sterimol/L: 19.151

Surface and Volume Properties
Accessible surface: 603.362	Positive charged surface: 451.611	Negative charged surface: 151.751	Volume: 317.375
Hydrophobic surface: 429.291	Hydrophilic surface: 174.071

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01718606
ENAMINE-ZINC07003312