MMsINC Database Search


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MMsINC code: MMs00080274

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O(C(=O)c1cnc2c(cccc2CC)c1NCC(O)C)CC

InChI:

InChI=1/C17H22N2O3/c1-4-12-7-6-8-13-15(12)19-10-14(17(21)22-5-2)16(13)18-9-11(3)20/h6-8,10-11,20H,4-5,9H2,1-3H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.905 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.27918	SlogP: 2.76657	Reactive groups: 0

Topological Properties
Globularity: 0.0558482	Sterimol/B1: 2.4802	Sterimol/B2: 3.62414	Sterimol/B3: 4.84474
Sterimol/B4: 8.00028	Sterimol/L: 13.541

Surface and Volume Properties
Accessible surface: 577.015	Positive charged surface: 423.765	Negative charged surface: 148.412	Volume: 304.75
Hydrophobic surface: 422.422	Hydrophilic surface: 154.593

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.