MMsINC Database Search


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MMsINC code: MMs02075782

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

O=C1N2CCCc3cc(NC(=O)c4cc5c(cc4)cccc5)cc(CC1)c23

InChI:

InChI=1/C23H20N2O2/c26-21-10-9-18-14-20(13-17-6-3-11-25(21)22(17)18)24-23(27)19-8-7-15-4-1-2-5-16(15)12-19/h1-2,4-5,7-8,12-14H,3,6,9-11H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.823 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -5.78028	SlogP: 4.31744	Reactive groups: 0

Topological Properties
Globularity: 0.0235622	Sterimol/B1: 3.30034	Sterimol/B2: 3.41285	Sterimol/B3: 4.68567
Sterimol/B4: 5.09933	Sterimol/L: 18.7601

Surface and Volume Properties
Accessible surface: 599.91	Positive charged surface: 369.46	Negative charged surface: 220.988	Volume: 341.625
Hydrophobic surface: 526.293	Hydrophilic surface: 73.617

Pharmacophoric Properties
Hydrogen bond donors: 1	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.