MMsINC Database Search


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MMsINC code: MMs00465893

Type: Neutral
Formula: C₂₀H₁₇NO

SMILES:

O=C(NC1CCc2c1cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H17NO/c22-20(18-11-5-8-14-6-1-3-9-16(14)18)21-19-13-12-15-7-2-4-10-17(15)19/h1-11,19H,12-13H2,(H,21,22)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6326 kcal/mol

Physical Properties
Molecular Weight: 287.362 g/mol	logS: -5.56243	SlogP: 4.35257	Reactive groups: 0

Topological Properties
Globularity: 0.0926938	Sterimol/B1: 2.95318	Sterimol/B2: 3.07593	Sterimol/B3: 4.01434
Sterimol/B4: 6.26964	Sterimol/L: 15.032

Surface and Volume Properties
Accessible surface: 527.315	Positive charged surface: 291.787	Negative charged surface: 224.456	Volume: 290.875
Hydrophobic surface: 504.601	Hydrophilic surface: 22.714

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.