MMsINC Database Search


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MMsINC code: MMs02334764

Type: Neutral
Formula: C₁₈H₁₇NO

SMILES:

O(C)c1ccc(cc1)CCc1c2c(ncc1)cccc2

InChI:

InChI=1/C18H17NO/c1-20-16-10-7-14(8-11-16)6-9-15-12-13-19-18-5-3-2-4-17(15)18/h2-5,7-8,10-13H,6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2055 kcal/mol

Physical Properties
Molecular Weight: 263.34 g/mol	logS: -4.5151	SlogP: 4.02854	Reactive groups: 0

Topological Properties
Globularity: 0.0194461	Sterimol/B1: 2.49953	Sterimol/B2: 3.05463	Sterimol/B3: 4.81467
Sterimol/B4: 5.16107	Sterimol/L: 16.7732

Surface and Volume Properties
Accessible surface: 520.61	Positive charged surface: 335.162	Negative charged surface: 180.338	Volume: 273
Hydrophobic surface: 488.222	Hydrophilic surface: 32.388

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.