MMsINC Database Search


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MMsINC code: MMs02035592

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(CC(O)CN1CCCC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H23NO2/c21-18(14-20-12-4-5-13-20)15-22-19-10-8-17(9-11-19)16-6-2-1-3-7-16/h1-3,6-11,18,21H,4-5,12-15H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6503 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -4.10937	SlogP: 3.1891	Reactive groups: 0

Topological Properties
Globularity: 0.0216398	Sterimol/B1: 3.10364	Sterimol/B2: 3.53074	Sterimol/B3: 3.97177
Sterimol/B4: 5.0696	Sterimol/L: 19.7833

Surface and Volume Properties
Accessible surface: 596.423	Positive charged surface: 381.978	Negative charged surface: 203.373	Volume: 309
Hydrophobic surface: 545.991	Hydrophilic surface: 50.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs02035593
IFLAB-ZINC04279608