MMsINC Database Search


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MMsINC code: MMs00486740

Type: Tautomer
Formula: C₂₀H₁₈N₂O₂

SMILES:

O=C/1N2C(c3c(CC2)cccc3)CN\C\1=C\C(=O)c1ccccc1

InChI:

InChI=1/C20H18N2O2/c23-19(15-7-2-1-3-8-15)12-17-20(24)22-11-10-14-6-4-5-9-16(14)18(22)13-21-17/h1-9,12,18,21H,10-11,13H2/b17-12+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.556 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -4.19529	SlogP: 2.57787	Reactive groups: 1

Topological Properties
Globularity: 0.0386556	Sterimol/B1: 2.69056	Sterimol/B2: 3.72663	Sterimol/B3: 3.91111
Sterimol/B4: 4.58678	Sterimol/L: 17.9864

Surface and Volume Properties
Accessible surface: 560.565	Positive charged surface: 345.123	Negative charged surface: 215.442	Volume: 307.875
Hydrophobic surface: 482.061	Hydrophilic surface: 78.504

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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Parent related molecule:

MMs00486739
CHEMBLOCK-ZINC00034483