MMsINC Database Search


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MMsINC code: MMs00407457

Type: Ionized
Formula: C₁₉H₂₆NO₂+

SMILES:

o1c(ccc1C[NH2+]C1CCCCC1)-c1ccc(cc1)C(O)C

InChI:

InChI=1/C19H25NO2/c1-14(21)15-7-9-16(10-8-15)19-12-11-18(22-19)13-20-17-5-3-2-4-6-17/h7-12,14,17,20-21H,2-6,13H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7562 kcal/mol

Physical Properties
Molecular Weight: 300.422 g/mol	logS: -4.81711	SlogP: 3.7579	Reactive groups: 0

Topological Properties
Globularity: 0.032718	Sterimol/B1: 2.07556	Sterimol/B2: 2.92935	Sterimol/B3: 4.11619
Sterimol/B4: 8.03141	Sterimol/L: 17.3109

Surface and Volume Properties
Accessible surface: 606.186	Positive charged surface: 427.278	Negative charged surface: 178.909	Volume: 320.25
Hydrophobic surface: 519.971	Hydrophilic surface: 86.215

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

MMs00407456
ASINEX-ZINC04942982