MMsINC Database Search


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MMsINC code: MMs01051190

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

o1c(ccc1CNC(=O)CN1Cc2c(cccc2)C1=O)CN1CCOCC1

InChI:

InChI=1/C20H23N3O4/c24-19(14-23-12-15-3-1-2-4-18(15)20(23)25)21-11-16-5-6-17(27-16)13-22-7-9-26-10-8-22/h1-6H,7-14H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9205 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -3.55531	SlogP: 2.1832	Reactive groups: 0

Topological Properties
Globularity: 0.0330483	Sterimol/B1: 2.86629	Sterimol/B2: 3.76289	Sterimol/B3: 4.25583
Sterimol/B4: 5.18134	Sterimol/L: 21.6412

Surface and Volume Properties
Accessible surface: 667.817	Positive charged surface: 474.516	Negative charged surface: 193.301	Volume: 352.75
Hydrophobic surface: 541.593	Hydrophilic surface: 126.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01051191
CHEMDIV-ZINC06875866