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MMsINC code: MMs01641968

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(CCO\N=C(/N)\c1ccccc1C)c1ccc(OCC)cc1

InChI:

InChI=1/C18H22N2O3/c1-3-21-15-8-10-16(11-9-15)22-12-13-23-20-18(19)17-7-5-4-6-14(17)2/h4-11H,3,12-13H2,1-2H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8007 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -4.56078	SlogP: 3.10962	Reactive groups: 0

Topological Properties
Globularity: 0.0240432	Sterimol/B1: 2.56404	Sterimol/B2: 3.69997	Sterimol/B3: 4.15161
Sterimol/B4: 4.69496	Sterimol/L: 21.2572

Surface and Volume Properties
Accessible surface: 626.584	Positive charged surface: 419.844	Negative charged surface: 206.74	Volume: 316.375
Hydrophobic surface: 524.92	Hydrophilic surface: 101.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.