MMsINC Database Search


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MMsINC code: MMs02075721

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C1N2CCCc3cc(NC(=O)c4ccccc4C)cc(CC1)c23

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3885 kcal/mol

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

Topological Properties
Globularity: 0.03075	Sterimol/B1: 2.54676	Sterimol/B2: 2.96392	Sterimol/B3: 4.16798
Sterimol/B4: 6.83186	Sterimol/L: 16.4368

Surface and Volume Properties
Accessible surface: 554.394	Positive charged surface: 364.325	Negative charged surface: 190.07	Volume: 310.875
Hydrophobic surface: 488.185	Hydrophilic surface: 66.209

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.