MMsINC Database Search


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MMsINC code: MMs00027115

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O=C1N(c2ccc(cc2)C)C(=O)N2C1CC(NC(=O)COC)CC2

InChI:

InChI=1/C17H21N3O4/c1-11-3-5-13(6-4-11)20-16(22)14-9-12(18-15(21)10-24-2)7-8-19(14)17(20)23/h3-6,12,14H,7-10H2,1-2H3,(H,18,21)/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0224 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -3.09387	SlogP: 1.05722	Reactive groups: 0

Topological Properties
Globularity: 0.0546938	Sterimol/B1: 3.2682	Sterimol/B2: 3.43827	Sterimol/B3: 4.44923
Sterimol/B4: 4.67108	Sterimol/L: 19.622

Surface and Volume Properties
Accessible surface: 578.236	Positive charged surface: 398.764	Negative charged surface: 179.472	Volume: 309
Hydrophobic surface: 469.325	Hydrophilic surface: 108.911

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.