MMsINC Database Search


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MMsINC code: MMs01793514

Type: Neutral
Formula: C₂₁H₁₇N₃O₄

SMILES:

O1c2cc(ccc2OC1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCO

InChI:

InChI=1/C21H17N3O4/c25-8-7-22-21(26)16-10-14-13-3-1-2-4-15(13)23-20(14)19(24-16)12-5-6-17-18(9-12)28-11-27-17/h1-6,9-10,23,25H,7-8,11H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9937 kcal/mol

Physical Properties
Molecular Weight: 375.384 g/mol	logS: -4.71011	SlogP: 2.8339	Reactive groups: 0

Topological Properties
Globularity: 0.0303527	Sterimol/B1: 2.79725	Sterimol/B2: 3.44865	Sterimol/B3: 3.80784
Sterimol/B4: 9.6748	Sterimol/L: 16.2003

Surface and Volume Properties
Accessible surface: 631.804	Positive charged surface: 387.526	Negative charged surface: 229.076	Volume: 340.125
Hydrophobic surface: 460.029	Hydrophilic surface: 171.775

Pharmacophoric Properties
Hydrogen bond donors: 3	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.