MMsINC Database Search


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MMsINC code: MMs01912818

Type: Neutral
Formula: C₂₄H₂₀N₂O₂

SMILES:

Oc1ccc(cc1)\C=C\C1=Nc2c(cccc2)C(=O)N1CCc1ccccc1

InChI:

InChI=1/C24H20N2O2/c27-20-13-10-19(11-14-20)12-15-23-25-22-9-5-4-8-21(22)24(28)26(23)17-16-18-6-2-1-3-7-18/h1-15,27H,16-17H2/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5201 kcal/mol

Physical Properties
Molecular Weight: 368.436 g/mol	logS: -5.8266	SlogP: 4.83407	Reactive groups: 0

Topological Properties
Globularity: 0.0187904	Sterimol/B1: 2.77874	Sterimol/B2: 2.78774	Sterimol/B3: 2.91204
Sterimol/B4: 12.0093	Sterimol/L: 16.4268

Surface and Volume Properties
Accessible surface: 643.992	Positive charged surface: 345.917	Negative charged surface: 298.076	Volume: 363.875
Hydrophobic surface: 551.067	Hydrophilic surface: 92.925

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