MMsINC Database Search


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MMsINC code: MMs00598214

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O=C(C)c1cc2c3cc(ccc3n(c2cc1)CCC)C(=O)C

InChI:

InChI=1/C19H19NO2/c1-4-9-20-18-7-5-14(12(2)21)10-16(18)17-11-15(13(3)22)6-8-19(17)20/h5-8,10-11H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7264 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.56899	SlogP: 4.8761	Reactive groups: 0

Topological Properties
Globularity: 0.0392817	Sterimol/B1: 2.45231	Sterimol/B2: 3.18907	Sterimol/B3: 6.97295
Sterimol/B4: 7.00338	Sterimol/L: 12.9977

Surface and Volume Properties
Accessible surface: 548.306	Positive charged surface: 307.208	Negative charged surface: 229.828	Volume: 297.875
Hydrophobic surface: 441.66	Hydrophilic surface: 106.646

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.