MMsINC Database Search


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MMsINC code: MMs02145454

Type: Neutral
Formula: C₁₈H₁₇NO

SMILES:

O(c1cc(nc2c1cccc2)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H17NO/c1-12-8-9-15(10-13(12)2)20-18-11-14(3)19-17-7-5-4-6-16(17)18/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9468 kcal/mol

Physical Properties
Molecular Weight: 263.34 g/mol	logS: -5.01736	SlogP: 4.95236	Reactive groups: 0

Topological Properties
Globularity: 0.098301	Sterimol/B1: 3.33721	Sterimol/B2: 4.23067	Sterimol/B3: 4.76239
Sterimol/B4: 5.81934	Sterimol/L: 15.0141

Surface and Volume Properties
Accessible surface: 513.705	Positive charged surface: 308.219	Negative charged surface: 200.649	Volume: 274.375
Hydrophobic surface: 496.909	Hydrophilic surface: 16.796

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.