MMsINC Database Search


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MMsINC code: MMs02703581

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O1CCN(CC1)c1ccc(\N=C\c2cc(OC)c(O)c(OC)c2)cc1

InChI:

InChI=1/C19H22N2O4/c1-23-17-11-14(12-18(24-2)19(17)22)13-20-15-3-5-16(6-4-15)21-7-9-25-10-8-21/h3-6,11-13,22H,7-10H2,1-2H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.129 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.26732	SlogP: 2.9966	Reactive groups: 0

Topological Properties
Globularity: 0.0217047	Sterimol/B1: 2.24097	Sterimol/B2: 2.71689	Sterimol/B3: 3.37744
Sterimol/B4: 9.47168	Sterimol/L: 17.9973

Surface and Volume Properties
Accessible surface: 626.901	Positive charged surface: 494.115	Negative charged surface: 132.786	Volume: 330
Hydrophobic surface: 520.476	Hydrophilic surface: 106.425

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.