MMsINC Database Search


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MMsINC code: MMs00447346

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O(C(=O)C(NC(=O)N1CCCCC1C)Cc1ccccc1)C

InChI:

InChI=1/C17H24N2O3/c1-13-8-6-7-11-19(13)17(21)18-15(16(20)22-2)12-14-9-4-3-5-10-14/h3-5,9-10,13,15H,6-8,11-12H2,1-2H3,(H,18,21)/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2895 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -2.81724	SlogP: 2.35467	Reactive groups: 0

Topological Properties
Globularity: 0.18937	Sterimol/B1: 2.15808	Sterimol/B2: 5.79326	Sterimol/B3: 6.21221
Sterimol/B4: 7.10281	Sterimol/L: 12.7647

Surface and Volume Properties
Accessible surface: 562.928	Positive charged surface: 408.262	Negative charged surface: 154.667	Volume: 305.5
Hydrophobic surface: 499.213	Hydrophilic surface: 63.715

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

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.