MMsINC Database Search


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MMsINC code: MMs02285787

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

O=C1CC2c3c(C1)cccc3N(C2)C(=O)c1ccccc1

InChI:

InChI=1/C18H15NO2/c20-15-9-13-7-4-8-16-17(13)14(10-15)11-19(16)18(21)12-5-2-1-3-6-12/h1-8,14H,9-11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.857 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -3.70445	SlogP: 2.94587	Reactive groups: 0

Topological Properties
Globularity: 0.0339569	Sterimol/B1: 2.73622	Sterimol/B2: 3.074	Sterimol/B3: 4.05108
Sterimol/B4: 5.95705	Sterimol/L: 13.9317

Surface and Volume Properties
Accessible surface: 485.947	Positive charged surface: 284.425	Negative charged surface: 201.522	Volume: 265
Hydrophobic surface: 411.847	Hydrophilic surface: 74.1

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.