MMsINC Database Search


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MMsINC code: MMs00895810

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O(CC)c1ccc(N2N=C(c3c(cccc3)C2=O)C(=O)NCCOC)cc1

InChI:

InChI=1/C20H21N3O4/c1-3-27-15-10-8-14(9-11-15)23-20(25)17-7-5-4-6-16(17)18(22-23)19(24)21-12-13-26-2/h4-11H,3,12-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.418 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -4.60212	SlogP: 2.2124	Reactive groups: 0

Topological Properties
Globularity: 0.0365611	Sterimol/B1: 2.81452	Sterimol/B2: 3.43047	Sterimol/B3: 6.28886
Sterimol/B4: 8.2367	Sterimol/L: 16.9637

Surface and Volume Properties
Accessible surface: 664.824	Positive charged surface: 459.572	Negative charged surface: 205.252	Volume: 350.375
Hydrophobic surface: 549.956	Hydrophilic surface: 114.868

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.