MMsINC Database Search


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MMsINC code: MMs00034234

Type: Neutral
Formula: C₁₇H₂₁N₃O₅

SMILES:

O(C)c1ccc(cc1)CC1NC(=O)C2N(CCN(C2)C(=O)CO)C1=O

InChI:

InChI=1/C17H21N3O5/c1-25-12-4-2-11(3-5-12)8-13-17(24)20-7-6-19(15(22)10-21)9-14(20)16(23)18-13/h2-5,13-14,21H,6-10H2,1H3,(H,18,23)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.1 kcal/mol

Physical Properties
Molecular Weight: 347.371 g/mol	logS: -1.87116	SlogP: -1.23223	Reactive groups: 0

Topological Properties
Globularity: 0.0543838	Sterimol/B1: 2.78096	Sterimol/B2: 3.34114	Sterimol/B3: 4.73691
Sterimol/B4: 5.28494	Sterimol/L: 19.3074

Surface and Volume Properties
Accessible surface: 580.912	Positive charged surface: 407.21	Negative charged surface: 173.702	Volume: 316.5
Hydrophobic surface: 398.942	Hydrophilic surface: 181.97

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.