MMsINC Database Search


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MMsINC code: MMs03829807

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)Cn2c3c(cc2C)cccc3)cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9494 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.58755	SlogP: 4.03152	Reactive groups: 0

Topological Properties
Globularity: 0.0537421	Sterimol/B1: 3.3827	Sterimol/B2: 4.03736	Sterimol/B3: 5.0282
Sterimol/B4: 5.14408	Sterimol/L: 19.0338

Surface and Volume Properties
Accessible surface: 624.861	Positive charged surface: 384.308	Negative charged surface: 235.078	Volume: 333.875
Hydrophobic surface: 526.913	Hydrophilic surface: 97.948

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.