MMsINC Database Search


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MMsINC code: MMs02345291

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O1CCN(CC1)C(C(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO2/c20-18(16-9-5-2-6-10-16)17(15-7-3-1-4-8-15)19-11-13-21-14-12-19/h1-10,17-18,20H,11-14H2/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.64 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.11317	SlogP: 2.9845	Reactive groups: 0

Topological Properties
Globularity: 0.178448	Sterimol/B1: 2.95436	Sterimol/B2: 3.56584	Sterimol/B3: 3.66041
Sterimol/B4: 6.40709	Sterimol/L: 14.2542

Surface and Volume Properties
Accessible surface: 501.885	Positive charged surface: 337.763	Negative charged surface: 164.123	Volume: 287.25
Hydrophobic surface: 463.79	Hydrophilic surface: 38.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02345292
NCID-ZINC01720287