MMsINC Database Search


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MMsINC code: MMs00613495

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(C)c1ccccc1\C=N\C(C\N=C\c1ccccc1OC)C

InChI:

InChI=1/C19H22N2O2/c1-15(21-14-17-9-5-7-11-19(17)23-3)12-20-13-16-8-4-6-10-18(16)22-2/h4-11,13-15H,12H2,1-3H3/b20-13+,21-14+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.325 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.80895	SlogP: 3.6303	Reactive groups: 0

Topological Properties
Globularity: 0.373656	Sterimol/B1: 2.4829	Sterimol/B2: 4.6382	Sterimol/B3: 4.71567
Sterimol/B4: 9.51994	Sterimol/L: 12.2251

Surface and Volume Properties
Accessible surface: 594.44	Positive charged surface: 442.117	Negative charged surface: 152.324	Volume: 329.5
Hydrophobic surface: 556.754	Hydrophilic surface: 37.686

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.