MMsINC Database Search


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MMsINC code: MMs00895773

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O(C)c1ccccc1N1N=C(c2c(cccc2)C1=O)C(=O)NCCCOC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.823 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -4.47668	SlogP: 2.2124	Reactive groups: 0

Topological Properties
Globularity: 0.0777516	Sterimol/B1: 3.60304	Sterimol/B2: 4.91464	Sterimol/B3: 6.2937
Sterimol/B4: 7.80009	Sterimol/L: 16.3061

Surface and Volume Properties
Accessible surface: 655.042	Positive charged surface: 465.532	Negative charged surface: 189.51	Volume: 348.125
Hydrophobic surface: 568.94	Hydrophilic surface: 86.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: no related molecules available.