MMsINC Database Search


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MMsINC code: MMs00791016

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O(C)c1ccc(-n2c(C)c(cc2C)\C=C(/C#N)\c2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C23H20N4O/c1-15-12-17(16(2)27(15)19-8-10-20(28-3)11-9-19)13-18(14-24)23-25-21-6-4-5-7-22(21)26-23/h4-13H,1-3H3,(H,25,26)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.72 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -5.10889	SlogP: 5.04322	Reactive groups: 0

Topological Properties
Globularity: 0.0250392	Sterimol/B1: 2.22337	Sterimol/B2: 3.07543	Sterimol/B3: 3.6808
Sterimol/B4: 7.64821	Sterimol/L: 21.223

Surface and Volume Properties
Accessible surface: 655.103	Positive charged surface: 392.66	Negative charged surface: 262.444	Volume: 367.5
Hydrophobic surface: 546.904	Hydrophilic surface: 108.199

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.