MMsINC Database Search


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MMsINC code: MMs02335227

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

OC(C(=O)c1ccccc1)(Cc1ncccc1)c1ccccc1

InChI:

InChI=1/C20H17NO2/c22-19(16-9-3-1-4-10-16)20(23,17-11-5-2-6-12-17)15-18-13-7-8-14-21-18/h1-14,23H,15H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.857 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -3.9793	SlogP: 3.70627	Reactive groups: 0

Topological Properties
Globularity: 0.166272	Sterimol/B1: 3.19394	Sterimol/B2: 4.41892	Sterimol/B3: 4.98779
Sterimol/B4: 6.4742	Sterimol/L: 14.5626

Surface and Volume Properties
Accessible surface: 525.561	Positive charged surface: 308.066	Negative charged surface: 217.495	Volume: 300.5
Hydrophobic surface: 476.704	Hydrophilic surface: 48.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.