MMsINC Database Search


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MMsINC code: MMs00228436

Type: Neutral
Formula: C₂₀H₁₇NO

SMILES:

O=C1Nc2c(c3c(cc2)cccc3)C(C1)c1ccccc1C

InChI:

InChI=1/C20H17NO/c1-13-6-2-4-8-15(13)17-12-19(22)21-18-11-10-14-7-3-5-9-16(14)20(17)18/h2-11,17H,12H2,1H3,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5448 kcal/mol

Physical Properties
Molecular Weight: 287.362 g/mol	logS: -5.64702	SlogP: 4.62232	Reactive groups: 0

Topological Properties
Globularity: 0.26601	Sterimol/B1: 2.68921	Sterimol/B2: 3.40969	Sterimol/B3: 5.24427
Sterimol/B4: 7.52427	Sterimol/L: 11.9783

Surface and Volume Properties
Accessible surface: 490.013	Positive charged surface: 262.571	Negative charged surface: 218.391	Volume: 288.25
Hydrophobic surface: 428.251	Hydrophilic surface: 61.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.