MMsINC Database Search


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MMsINC code: MMs02075041

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1cc2CCC(=O)N3CCc(c1)c23

InChI:

InChI=1/C20H20N2O3/c1-25-17-5-2-13(3-6-17)10-18(23)21-16-11-14-4-7-19(24)22-9-8-15(12-16)20(14)22/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6735 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.81248	SlogP: 2.71161	Reactive groups: 0

Topological Properties
Globularity: 0.0586571	Sterimol/B1: 2.25441	Sterimol/B2: 3.46924	Sterimol/B3: 5.4891
Sterimol/B4: 5.51597	Sterimol/L: 18.3283

Surface and Volume Properties
Accessible surface: 595.819	Positive charged surface: 428.374	Negative charged surface: 167.445	Volume: 324.25
Hydrophobic surface: 504.078	Hydrophilic surface: 91.741

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.