MMsINC Database Search


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MMsINC code: MMs00447347

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4181 kcal/mol

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

Topological Properties
Globularity: 0.175813	Sterimol/B1: 2.14328	Sterimol/B2: 3.44289	Sterimol/B3: 5.45416
Sterimol/B4: 9.00842	Sterimol/L: 13.4739

Surface and Volume Properties
Accessible surface: 548.307	Positive charged surface: 401.995	Negative charged surface: 146.313	Volume: 304.875
Hydrophobic surface: 485.537	Hydrophilic surface: 62.77

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.