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MMsINC code: MMs02863923

Type: Neutral
Formula: C₁₆H₂₃N₃O₃

SMILES:

O=C(C(NC(=O)C(NC(=O)C)C)Cc1ccccc1)C(N)C

InChI:

InChI=1/C16H23N3O3/c1-10(17)15(21)14(9-13-7-5-4-6-8-13)19-16(22)11(2)18-12(3)20/h4-8,10-11,14H,9,17H2,1-3H3,(H,18,20)(H,19,22)/t10-,11-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1867 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -2.44954	SlogP: 0.15477	Reactive groups: 0

Topological Properties
Globularity: 0.182471	Sterimol/B1: 2.43268	Sterimol/B2: 2.76647	Sterimol/B3: 5.56276
Sterimol/B4: 9.9387	Sterimol/L: 13.4964

Surface and Volume Properties
Accessible surface: 573.764	Positive charged surface: 357.032	Negative charged surface: 216.732	Volume: 307.875
Hydrophobic surface: 386.871	Hydrophilic surface: 186.893

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02863924
PUBCHEM-ZINC02043171