MMsINC Database Search


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MMsINC code: MMs01722634

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

o1c2c(cc1/C(=N/OCC(=O)N1c3c(CC1C)cccc3)/C)cccc2

InChI:

InChI=1/C21H20N2O3/c1-14-11-16-7-3-5-9-18(16)23(14)21(24)13-25-22-15(2)20-12-17-8-4-6-10-19(17)26-20/h3-10,12,14H,11,13H2,1-2H3/b22-15+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.789 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.92447	SlogP: 4.15117	Reactive groups: 0

Topological Properties
Globularity: 0.011995	Sterimol/B1: 2.41035	Sterimol/B2: 2.62832	Sterimol/B3: 3.66228
Sterimol/B4: 8.1782	Sterimol/L: 18.6355

Surface and Volume Properties
Accessible surface: 640.879	Positive charged surface: 389.924	Negative charged surface: 245.042	Volume: 338.5
Hydrophobic surface: 568.179	Hydrophilic surface: 72.7

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.