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MMsINC code: MMs02067196

Type: Neutral
Formula: C₁₇H₂₅N₃O₃

SMILES:

OC(=O)C(N1CCN(CC1)C)CC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C17H25N3O3/c1-12-5-4-6-14(13(12)2)18-16(21)11-15(17(22)23)20-9-7-19(3)8-10-20/h4-6,15H,7-11H2,1-3H3,(H,18,21)(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.249 kcal/mol

Physical Properties
Molecular Weight: 319.405 g/mol	logS: -2.04374	SlogP: 1.33264	Reactive groups: 0

Topological Properties
Globularity: 0.155041	Sterimol/B1: 3.86091	Sterimol/B2: 3.88133	Sterimol/B3: 4.80568
Sterimol/B4: 7.47998	Sterimol/L: 15.0484

Surface and Volume Properties
Accessible surface: 575.194	Positive charged surface: 429.238	Negative charged surface: 145.956	Volume: 316
Hydrophobic surface: 483.945	Hydrophilic surface: 91.249

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

MMs02067197
IFLAB-ZINC04939626