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MMsINC code: MMs00348893

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O=C1C(C(=O)c2ccccc2)C(N(CCNCCO)C1=O)c1ncccc1

InChI:

InChI=1/C20H21N3O4/c24-13-11-21-10-12-23-17(15-8-4-5-9-22-15)16(19(26)20(23)27)18(25)14-6-2-1-3-7-14/h1-9,16-17,21,24H,10-13H2/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5648 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -2.22012	SlogP: 0.7105	Reactive groups: 0

Topological Properties
Globularity: 0.102173	Sterimol/B1: 3.08567	Sterimol/B2: 3.6588	Sterimol/B3: 5.33361
Sterimol/B4: 8.65672	Sterimol/L: 18.3218

Surface and Volume Properties
Accessible surface: 649.802	Positive charged surface: 412.835	Negative charged surface: 236.967	Volume: 349.125
Hydrophobic surface: 477.73	Hydrophilic surface: 172.072

Pharmacophoric Properties
Hydrogen bond donors: 2	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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