MMsINC Database Search


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MMsINC code: MMs00213599

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

OC=1c2c3N(CCCc3ccc2)C(=O)C=1C(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H18N2O5/c1-28-21(27)13-7-9-14(10-8-13)22-19(25)16-18(24)15-6-2-4-12-5-3-11-23(17(12)15)20(16)26/h2,4,6-10,24H,3,5,11H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5663 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -4.55667	SlogP: 2.67377	Reactive groups: 0

Topological Properties
Globularity: 0.0152971	Sterimol/B1: 2.35635	Sterimol/B2: 3.45851	Sterimol/B3: 3.7242
Sterimol/B4: 6.00646	Sterimol/L: 19.3715

Surface and Volume Properties
Accessible surface: 625.727	Positive charged surface: 403.443	Negative charged surface: 222.284	Volume: 340.5
Hydrophobic surface: 488.047	Hydrophilic surface: 137.68

Pharmacophoric Properties
Hydrogen bond donors: 2	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.