MMsINC Database Search


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MMsINC code: MMs03210774

Type: Neutral
Formula: C₁₈H₂₃NO

SMILES:

O(Cc1ncccc1)c1ccc(cc1)CC(CC)CC

InChI:

InChI=1/C18H23NO/c1-3-15(4-2)13-16-8-10-18(11-9-16)20-14-17-7-5-6-12-19-17/h5-12,15H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5498 kcal/mol

Physical Properties
Molecular Weight: 269.388 g/mol	logS: -5.14796	SlogP: 4.90567	Reactive groups: 0

Topological Properties
Globularity: 0.0498055	Sterimol/B1: 2.37308	Sterimol/B2: 2.53577	Sterimol/B3: 4.90437
Sterimol/B4: 6.0463	Sterimol/L: 18.1427

Surface and Volume Properties
Accessible surface: 555.859	Positive charged surface: 375.267	Negative charged surface: 180.592	Volume: 295
Hydrophobic surface: 491.832	Hydrophilic surface: 64.027

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

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.