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MMsINC code: MMs02700565

Type: Neutral
Formula: C₁₆H₂₃N₃O₃

SMILES:

OC(=O)C(NC(=O)N1CCN(CC1)c1cccc(C)c1C)C

InChI:

InChI=1/C16H23N3O3/c1-11-5-4-6-14(12(11)2)18-7-9-19(10-8-18)16(22)17-13(3)15(20)21/h4-6,13H,7-10H2,1-3H3,(H,17,22)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.567 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -2.32637	SlogP: 1.60814	Reactive groups: 0

Topological Properties
Globularity: 0.0794377	Sterimol/B1: 3.17345	Sterimol/B2: 3.40755	Sterimol/B3: 4.84172
Sterimol/B4: 5.40021	Sterimol/L: 17.1554

Surface and Volume Properties
Accessible surface: 564.546	Positive charged surface: 382.188	Negative charged surface: 182.357	Volume: 301
Hydrophobic surface: 407.481	Hydrophilic surface: 157.065

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02700566
PUBCHEM-ZINC00537144