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MMsINC code: MMs00207844

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)\C(=C/c1ccc(N(C)C)cc1)\C#N

InChI:

InChI=1/C22H22N4O/c1-26(2)19-9-7-16(8-10-19)13-18(14-23)22(27)24-12-11-17-15-25-21-6-4-3-5-20(17)21/h3-10,13,15,25H,11-12H2,1-2H3,(H,24,27)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.19 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -4.47047	SlogP: 3.49975	Reactive groups: 0

Topological Properties
Globularity: 0.100696	Sterimol/B1: 2.41999	Sterimol/B2: 3.37362	Sterimol/B3: 6.00556
Sterimol/B4: 10.4519	Sterimol/L: 16.8721

Surface and Volume Properties
Accessible surface: 669.505	Positive charged surface: 441.783	Negative charged surface: 222.31	Volume: 363.5
Hydrophobic surface: 525.456	Hydrophilic surface: 144.049

Pharmacophoric Properties
Hydrogen bond donors: 2	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.