MMsINC Database Search


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MMsINC code: MMs01767550

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C/1N2c3c(cc(cc3\C\1=N/c1ccccc1)C)C(=CC2(C)C)C

InChI:

InChI=1/C21H20N2O/c1-13-10-16-14(2)12-21(3,4)23-19(16)17(11-13)18(20(23)24)22-15-8-6-5-7-9-15/h5-12H,1-4H3/b22-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.151 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.94032	SlogP: 4.65792	Reactive groups: 0

Topological Properties
Globularity: 0.0654733	Sterimol/B1: 2.25805	Sterimol/B2: 3.28846	Sterimol/B3: 3.93965
Sterimol/B4: 9.43499	Sterimol/L: 15.0106

Surface and Volume Properties
Accessible surface: 562.651	Positive charged surface: 350.586	Negative charged surface: 212.065	Volume: 318.375
Hydrophobic surface: 498.417	Hydrophilic surface: 64.234

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.