MMsINC Database Search


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MMsINC code: MMs02064498

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1cc2CC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C20H20N2O3/c1-25-17-6-4-13(5-7-17)9-18(23)21-16-10-14-3-2-8-22-19(24)12-15(11-16)20(14)22/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.521 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.13233	SlogP: 2.71161	Reactive groups: 0

Topological Properties
Globularity: 0.0633234	Sterimol/B1: 2.23217	Sterimol/B2: 3.60314	Sterimol/B3: 5.38717
Sterimol/B4: 6.13612	Sterimol/L: 18.1707

Surface and Volume Properties
Accessible surface: 596.549	Positive charged surface: 435.241	Negative charged surface: 161.309	Volume: 323
Hydrophobic surface: 499.658	Hydrophilic surface: 96.891

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.