MMsINC Database Search


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MMsINC code: MMs02816994

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

O=C1C=CC(=O)c2c1c1n(c3c(c1cc2)cccc3)CCCC

InChI:

InChI=1/C20H17NO2/c1-2-3-12-21-16-7-5-4-6-13(16)14-8-9-15-17(22)10-11-18(23)19(15)20(14)21/h4-11H,2-3,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.469 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -5.72415	SlogP: 4.7962	Reactive groups: 1

Topological Properties
Globularity: 0.0823426	Sterimol/B1: 2.12435	Sterimol/B2: 2.31132	Sterimol/B3: 4.18119
Sterimol/B4: 10.189	Sterimol/L: 13.3853

Surface and Volume Properties
Accessible surface: 519.694	Positive charged surface: 299.035	Negative charged surface: 210.621	Volume: 295.375
Hydrophobic surface: 444.761	Hydrophilic surface: 74.933

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.