MMsINC Database Search


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MMsINC code: MMs01463170

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O(C(=O)c1cc2nc(n(c2cc1)-c1ccccc1)C)CC(=O)NCCOC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4138 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -4.21168	SlogP: 2.25332	Reactive groups: 0

Topological Properties
Globularity: 0.0199191	Sterimol/B1: 2.42079	Sterimol/B2: 3.21224	Sterimol/B3: 3.53505
Sterimol/B4: 7.45438	Sterimol/L: 20.8937

Surface and Volume Properties
Accessible surface: 682.125	Positive charged surface: 458.205	Negative charged surface: 223.92	Volume: 352.125
Hydrophobic surface: 557.335	Hydrophilic surface: 124.79

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: no related molecules available.