MMsINC Database Search


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MMsINC code: MMs00279911

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

O(C(=O)C)c1ccccc1Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C21H17NO2/c1-15(23)24-21-13-7-2-8-16(21)14-22-19-11-5-3-9-17(19)18-10-4-6-12-20(18)22/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.817 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -5.53689	SlogP: 5.0345	Reactive groups: 0

Topological Properties
Globularity: 0.145364	Sterimol/B1: 2.66629	Sterimol/B2: 4.63851	Sterimol/B3: 4.81316
Sterimol/B4: 7.87192	Sterimol/L: 13.5288

Surface and Volume Properties
Accessible surface: 533.67	Positive charged surface: 275.476	Negative charged surface: 247.257	Volume: 310.75
Hydrophobic surface: 494.119	Hydrophilic surface: 39.551

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.