MMsINC Database Search


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MMsINC code: MMs01074892

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C(Nc1cc2Cc3c(-c2cc1)cccc3)C(C)C

InChI:

InChI=1/C17H17NO/c1-11(2)17(19)18-14-7-8-16-13(10-14)9-12-5-3-4-6-15(12)16/h3-8,10-11H,9H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.541 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -4.89513	SlogP: 3.85227	Reactive groups: 0

Topological Properties
Globularity: 0.0213759	Sterimol/B1: 2.55901	Sterimol/B2: 2.89023	Sterimol/B3: 3.20809
Sterimol/B4: 5.04243	Sterimol/L: 16.5426

Surface and Volume Properties
Accessible surface: 500.094	Positive charged surface: 309.27	Negative charged surface: 179.81	Volume: 261.875
Hydrophobic surface: 426.368	Hydrophilic surface: 73.726

Pharmacophoric Properties
Hydrogen bond donors: 1	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.