MMsINC Database Search


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MMsINC code: MMs00076487

Type: Neutral
Formula: C₁₉H₂₉N₂O₂+

SMILES:

O(CC(O)Cn1c2c([n+](C)c1CC)cccc2)C1CCCCC1

InChI:

InChI=1/C19H29N2O2/c1-3-19-20(2)17-11-7-8-12-18(17)21(19)13-15(22)14-23-16-9-5-4-6-10-16/h7-8,11-12,15-16,22H,3-6,9-10,13-14H2,1-2H3/q+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0341 kcal/mol

Physical Properties
Molecular Weight: 317.453 g/mol	logS: -3.17351	SlogP: 3.36397	Reactive groups: 0

Topological Properties
Globularity: 0.0505569	Sterimol/B1: 2.37378	Sterimol/B2: 2.48592	Sterimol/B3: 4.43065
Sterimol/B4: 9.03345	Sterimol/L: 16.8897

Surface and Volume Properties
Accessible surface: 603.37	Positive charged surface: 449.345	Negative charged surface: 154.025	Volume: 336.625
Hydrophobic surface: 506.649	Hydrophilic surface: 96.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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: no related molecules available.