MMsINC Database Search


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MMsINC code: MMs00080673

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O=C1c2c(-c3c1cccc3)c(ccc2)C(=O)N1CCCCC1

InChI:

InChI=1/C19H17NO2/c21-18-14-8-3-2-7-13(14)17-15(18)9-6-10-16(17)19(22)20-11-4-1-5-12-20/h2-3,6-10H,1,4-5,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3137 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.03286	SlogP: 3.5241	Reactive groups: 0

Topological Properties
Globularity: 0.117032	Sterimol/B1: 2.48435	Sterimol/B2: 3.65755	Sterimol/B3: 3.9255
Sterimol/B4: 8.89721	Sterimol/L: 13.0117

Surface and Volume Properties
Accessible surface: 506.548	Positive charged surface: 313.44	Negative charged surface: 184.105	Volume: 284.75
Hydrophobic surface: 438.016	Hydrophilic surface: 68.532

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.