MMsINC Database Search


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MMsINC code: MMs00326974

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O(C(=O)C(NC(=O)CNC(=O)C)Cc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C17H21N3O4/c1-3-24-17(23)15(20-16(22)10-18-11(2)21)8-12-9-19-14-7-5-4-6-13(12)14/h4-7,9,15,19H,3,8,10H2,1-2H3,(H,18,21)(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4609 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.79769	SlogP: 0.89437	Reactive groups: 0

Topological Properties
Globularity: 0.11936	Sterimol/B1: 3.68525	Sterimol/B2: 4.10877	Sterimol/B3: 5.42767
Sterimol/B4: 7.68561	Sterimol/L: 15.1642

Surface and Volume Properties
Accessible surface: 605.161	Positive charged surface: 388.387	Negative charged surface: 213.872	Volume: 317.5
Hydrophobic surface: 417.871	Hydrophilic surface: 187.29

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: no related molecules available.