MMsINC Database Search


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MMsINC code: MMs02818965

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C)c1cc2c(nccc2CC(=O)CC2CCN(CC2)C(=O)C)cc1

InChI:

InChI=1/C20H24N2O3/c1-14(23)22-9-6-15(7-10-22)11-17(24)12-16-5-8-21-20-4-3-18(25-2)13-19(16)20/h3-5,8,13,15H,6-7,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5654 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -2.97475	SlogP: 3.00357	Reactive groups: 1

Topological Properties
Globularity: 0.0863652	Sterimol/B1: 2.72659	Sterimol/B2: 3.52522	Sterimol/B3: 4.31845
Sterimol/B4: 8.14451	Sterimol/L: 15.5382

Surface and Volume Properties
Accessible surface: 606.339	Positive charged surface: 448.22	Negative charged surface: 154.583	Volume: 336
Hydrophobic surface: 519.703	Hydrophilic surface: 86.636

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.