MMsINC Database Search


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MMsINC code: MMs02035590

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2266 kcal/mol

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

Topological Properties
Globularity: 0.0180014	Sterimol/B1: 2.93275	Sterimol/B2: 3.3763	Sterimol/B3: 3.5043
Sterimol/B4: 5.04327	Sterimol/L: 19.8353

Surface and Volume Properties
Accessible surface: 589.032	Positive charged surface: 381.656	Negative charged surface: 196.305	Volume: 308.125
Hydrophobic surface: 549.12	Hydrophilic surface: 39.912

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

MMs02035591
IFLAB-ZINC04279607