MMsINC Database Search


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MMsINC code: MMs01525678

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O1CCN(CC1)C(=O)COC(=O)c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C20H22N2O4/c23-18(22-9-11-25-12-10-22)13-26-20(24)19-14-5-1-3-7-16(14)21-17-8-4-2-6-15(17)19/h1,3,5,7H,2,4,6,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7927 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.80202	SlogP: 2.12914	Reactive groups: 0

Topological Properties
Globularity: 0.0687336	Sterimol/B1: 2.64099	Sterimol/B2: 3.63571	Sterimol/B3: 4.1029
Sterimol/B4: 9.6452	Sterimol/L: 15.729

Surface and Volume Properties
Accessible surface: 615.097	Positive charged surface: 429.439	Negative charged surface: 180.123	Volume: 331.125
Hydrophobic surface: 521.834	Hydrophilic surface: 93.263

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.