MMsINC Database Search


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MMsINC code: MMs03190556

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

Oc1c(cccc1\C=C\C=1Nc2c(cccc2)C(=O)C=1)CC=C

InChI:

InChI=1/C20H17NO2/c1-2-6-14-7-5-8-15(20(14)23)11-12-16-13-19(22)17-9-3-4-10-18(17)21-16/h2-5,7-13,23H,1,6H2,(H,21,22)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.865 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -5.27639	SlogP: 4.32617	Reactive groups: 1

Topological Properties
Globularity: 0.0191855	Sterimol/B1: 2.44405	Sterimol/B2: 3.23216	Sterimol/B3: 3.87426
Sterimol/B4: 6.54007	Sterimol/L: 17.8772

Surface and Volume Properties
Accessible surface: 562.157	Positive charged surface: 310.791	Negative charged surface: 251.366	Volume: 302.625
Hydrophobic surface: 427.822	Hydrophilic surface: 134.335

Pharmacophoric Properties
Hydrogen bond donors: 2	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.