MMsINC Database Search


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MMsINC code: MMs00895739

Type: Neutral
Formula: C₂₀H₁₉N₃O₅

SMILES:

O(C)c1cc(N2N=C(c3c(cccc3)C2=O)C(=O)NCC(OCC)=O)ccc1

InChI:

InChI=1/C20H19N3O5/c1-3-28-17(24)12-21-19(25)18-15-9-4-5-10-16(15)20(26)23(22-18)13-7-6-8-14(11-13)27-2/h4-11H,3,12H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.292 kcal/mol

Physical Properties
Molecular Weight: 381.388 g/mol	logS: -4.86765	SlogP: 1.739	Reactive groups: 1

Topological Properties
Globularity: 0.0394161	Sterimol/B1: 3.40158	Sterimol/B2: 3.4104	Sterimol/B3: 7.53956
Sterimol/B4: 7.91425	Sterimol/L: 16.2998

Surface and Volume Properties
Accessible surface: 662.759	Positive charged surface: 434.839	Negative charged surface: 227.92	Volume: 349.75
Hydrophobic surface: 505.255	Hydrophilic surface: 157.504

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.