MMsINC Database Search


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MMsINC code: MMs00174592

Type: Neutral
Formula: C₂₁H₁₅N₃O₃

SMILES:

O1c2cc(ccc2OC1)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H15N3O3/c25-21(14-7-10-18-19(11-14)27-12-26-18)22-15-8-5-13(6-9-15)20-23-16-3-1-2-4-17(16)24-20/h1-11H,12H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1588 kcal/mol

Physical Properties
Molecular Weight: 357.369 g/mol	logS: -6.41533	SlogP: 4.2109	Reactive groups: 0

Topological Properties
Globularity: 0.00658311	Sterimol/B1: 2.52998	Sterimol/B2: 2.75831	Sterimol/B3: 4.17845
Sterimol/B4: 4.33475	Sterimol/L: 21.7026

Surface and Volume Properties
Accessible surface: 615.291	Positive charged surface: 355.885	Negative charged surface: 259.406	Volume: 326.125
Hydrophobic surface: 487.169	Hydrophilic surface: 128.122

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.