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MMsINC code: MMs02067091

Type: Neutral
Formula: C₁₇H₂₅N₃O₃

SMILES:

OC(=O)C(N1CCN(CC1)C)CC(=O)Nc1ccccc1CC

InChI:

InChI=1/C17H25N3O3/c1-3-13-6-4-5-7-14(13)18-16(21)12-15(17(22)23)20-10-8-19(2)9-11-20/h4-7,15H,3,8-12H2,1-2H3,(H,18,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.646 kcal/mol

Physical Properties
Molecular Weight: 319.405 g/mol	logS: -2.08504	SlogP: 1.27817	Reactive groups: 0

Topological Properties
Globularity: 0.102654	Sterimol/B1: 2.24992	Sterimol/B2: 4.99535	Sterimol/B3: 5.49443
Sterimol/B4: 6.34589	Sterimol/L: 15.1893

Surface and Volume Properties
Accessible surface: 576.608	Positive charged surface: 428.057	Negative charged surface: 148.551	Volume: 317.25
Hydrophobic surface: 456.384	Hydrophilic surface: 120.224

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02067092
IFLAB-ZINC04939506