MMsINC Database Search


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MMsINC code: MMs02075102

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C1N2CCc3cc(NC(=O)CCc4ccccc4)cc(CC1)c23

InChI:

InChI=1/C20H20N2O2/c23-18(8-6-14-4-2-1-3-5-14)21-17-12-15-7-9-19(24)22-11-10-16(13-17)20(15)22/h1-5,12-13H,6-11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7886 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -3.64402	SlogP: 3.09311	Reactive groups: 0

Topological Properties
Globularity: 0.030033	Sterimol/B1: 3.10979	Sterimol/B2: 3.64328	Sterimol/B3: 4.2979
Sterimol/B4: 4.87297	Sterimol/L: 19.124

Surface and Volume Properties
Accessible surface: 591.256	Positive charged surface: 387.863	Negative charged surface: 203.392	Volume: 316.625
Hydrophobic surface: 506.058	Hydrophilic surface: 85.198

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.