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MMsINC code: MMs03400291

Type: Ionized
Formula: C₁₉H₃₀NO₂+

SMILES:

O(C(=O)CC)C1(CC[NH+](CC1)CCCC)c1ccccc1C

InChI:

InChI=1/C19H29NO2/c1-4-6-13-20-14-11-19(12-15-20,22-18(21)5-2)17-10-8-7-9-16(17)3/h7-10H,4-6,11-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.34 kcal/mol

Physical Properties
Molecular Weight: 304.454 g/mol	logS: -3.91974	SlogP: 2.93382	Reactive groups: 1

Topological Properties
Globularity: 0.122576	Sterimol/B1: 3.05447	Sterimol/B2: 4.60466	Sterimol/B3: 4.77303
Sterimol/B4: 6.8959	Sterimol/L: 16.5047

Surface and Volume Properties
Accessible surface: 590.192	Positive charged surface: 429.511	Negative charged surface: 160.681	Volume: 334.25
Hydrophobic surface: 508.636	Hydrophilic surface: 81.556

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03400290
PUBCHEM-ZINC05821257