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MMsINC code: MMs03884892

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

Oc1ccc(cc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccncc1

InChI:

InChI=1/C20H21N3O4/c1-22(2)11-12-23-17(13-3-5-15(24)6-4-13)16(19(26)20(23)27)18(25)14-7-9-21-10-8-14/h3-10,16-17,24H,11-12H2,1-2H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1616 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -2.03874	SlogP: 1.3958	Reactive groups: 0

Topological Properties
Globularity: 0.148719	Sterimol/B1: 2.49231	Sterimol/B2: 2.516	Sterimol/B3: 5.96822
Sterimol/B4: 9.62078	Sterimol/L: 15.9172

Surface and Volume Properties
Accessible surface: 623.491	Positive charged surface: 428.175	Negative charged surface: 195.315	Volume: 346
Hydrophobic surface: 459.422	Hydrophilic surface: 164.069

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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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