MMsINC Database Search


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MMsINC code: MMs03362128

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

o1c(cc(\C=N\C(Cc2ccccc2)C)c1O)-c1ccccc1

InChI:

InChI=1/C20H19NO2/c1-15(12-16-8-4-2-5-9-16)21-14-18-13-19(23-20(18)22)17-10-6-3-7-11-17/h2-11,13-15,22H,12H2,1H3/b21-14+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8289 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -5.58548	SlogP: 4.70227	Reactive groups: 0

Topological Properties
Globularity: 0.0987169	Sterimol/B1: 2.01974	Sterimol/B2: 2.91866	Sterimol/B3: 4.72326
Sterimol/B4: 8.83377	Sterimol/L: 15.9295

Surface and Volume Properties
Accessible surface: 578.422	Positive charged surface: 348.097	Negative charged surface: 230.325	Volume: 314.625
Hydrophobic surface: 490.659	Hydrophilic surface: 87.763

Pharmacophoric Properties
Hydrogen bond donors: 1	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.