MMsINC Database Search


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MMsINC code: MMs02075764

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C1N2CCCc3cc(NC(=O)c4cc(ccc4)C)cc(CC1)c23

InChI:

InChI=1/C20H20N2O2/c1-13-4-2-5-16(10-13)20(24)21-17-11-14-6-3-9-22-18(23)8-7-15(12-17)19(14)22/h2,4-5,10-12H,3,6-9H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0543 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.37632	SlogP: 3.47266	Reactive groups: 0

Topological Properties
Globularity: 0.030482	Sterimol/B1: 2.52462	Sterimol/B2: 3.83119	Sterimol/B3: 4.13013
Sterimol/B4: 5.99392	Sterimol/L: 16.9449

Surface and Volume Properties
Accessible surface: 570.359	Positive charged surface: 368.849	Negative charged surface: 201.51	Volume: 312.75
Hydrophobic surface: 494.334	Hydrophilic surface: 76.025

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.