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MMsINC code: MMs01313672

Type: Neutral
Formula: C₁₈H₂₇N₂O₃+

SMILES:

O(C(=O)C1CCC[NH+](C1)CC(=O)Nc1cc(cc(c1)C)C)CC

InChI:

InChI=1/C18H26N2O3/c1-4-23-18(22)15-6-5-7-20(11-15)12-17(21)19-16-9-13(2)8-14(3)10-16/h8-10,15H,4-7,11-12H2,1-3H3,(H,19,21)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4213 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -3.45255	SlogP: 1.09994	Reactive groups: 0

Topological Properties
Globularity: 0.120501	Sterimol/B1: 2.50622	Sterimol/B2: 4.36393	Sterimol/B3: 4.61907
Sterimol/B4: 8.2237	Sterimol/L: 16.6386

Surface and Volume Properties
Accessible surface: 633.425	Positive charged surface: 459.342	Negative charged surface: 174.082	Volume: 331
Hydrophobic surface: 520.204	Hydrophilic surface: 113.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01313673
ENAMINE-ZINC03221516