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MMsINC code: MMs00848992

Type: Ionized
Formula: C₁₉H₂₉N₂O₂+

SMILES:

O1CC[NH+](CC1)C(C(=O)NC1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C19H28N2O2/c1-15-7-9-16(10-8-15)18(21-11-13-23-14-12-21)19(22)20-17-5-3-2-4-6-17/h7-10,17-18H,2-6,11-14H2,1H3,(H,20,22)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2043 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -3.64105	SlogP: 1.49562	Reactive groups: 0

Topological Properties
Globularity: 0.0872824	Sterimol/B1: 2.15494	Sterimol/B2: 3.43314	Sterimol/B3: 4.10099
Sterimol/B4: 11.1768	Sterimol/L: 14.6469

Surface and Volume Properties
Accessible surface: 604.954	Positive charged surface: 473.779	Negative charged surface: 131.175	Volume: 337.875
Hydrophobic surface: 554.108	Hydrophilic surface: 50.846

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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Parent related molecule:

MMs00848991
CHEMDIV-ZINC00270380